(N-Sulfoindol-3-yl)methylglucosinolate
TL;DR: (N-Sulfoindol-3-yl)methylglucosinolate (CAS 29702-28-1) is a chemical compound with molecular formula C16H20N2O12S3 and molecular weight 528.02 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
3-[2-sulfooxyimino-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylethyl]indole-1-sulfonic acid
Also Known As: sulfoglucobrassicin, (N-Sulfoindol-3-yl)methylglucosinolate, 1-S-[2-(1-sulfo-1H-indol-3-yl)-N-(sulfooxy)ethanimidoyl]-1-thio-beta-D-glucopyranose, 1-S-[2-(1-Sulfo-1H-indol-3-yl)-N-(sulfooxy)ethanimidoyl]-1-thiohexopyranose, 3-[2-sulfooxyimino-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylethyl]indole-1-sulfonic acid
| Molecular Formula | C16H20N2O12S3 |
|---|---|
| Molecular Weight | 528.02 g/mol |
| LogP | -1.0 |
| Topological Polar Surface Area | 267.0 Ų |
| Hydrogen Bond Donors | 6 |
| Hydrogen Bond Acceptors | 14 |
| Rotatable Bonds | 8 |
| Exact Mass | 528.0178 |
| Heavy Atoms | 33 |
| Complexity | 918.0 |
Chemical Identifiers
| CAS Number | 29702-28-1 |
|---|---|
| SMILES | C1=CC=C2C(=C1)C(=CN2S(=O)(=O)O)CC(=NOS(=O)(=O)O)S[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O |
| InChIKey | JZFQZINWXSEVSO-JZYAIQKZSA-N |
Product Overview
(N-Sulfoindol-3-yl)methylglucosinolate (CAS 29702-28-1), with molecular formula C16H20N2O12S3 and molecular weight 528.02 g/mol. IUPAC: 3-[2-sulfooxyimino-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylethyl]indole-1-sulfonic acid.
Chemical Property Profile of (N-Sulfoindol-3-yl)methylglucosinolate
Property Insights of (N-Sulfoindol-3-yl)methylglucosinolate
The XLogP value of -1.0 indicates that (N-Sulfoindol-3-yl)methylglucosinolate is hydrophilic (water-soluble), making it suitable for aqueous formulations and biological assay applications. The TPSA of 267.0 Ų indicates high polarity, suggesting (N-Sulfoindol-3-yl)methylglucosinolate may have limited membrane permeability but good aqueous solubility. Following Lipinski's Rule of Five, (N-Sulfoindol-3-yl)methylglucosinolate has 6 hydrogen bond donor(s) and 14 hydrogen bond acceptor(s), which may warrant consideration for formulation optimization.
Frequently Asked Questions
Frequently Asked Questions
What is the CAS number of (N-Sulfoindol-3-yl)methylglucosinolate?
The CAS number of (N-Sulfoindol-3-yl)methylglucosinolate is 29702-28-1.
What is the molecular formula of (N-Sulfoindol-3-yl)methylglucosinolate?
The molecular formula of (N-Sulfoindol-3-yl)methylglucosinolate is C16H20N2O12S3.
What is the molecular weight of (N-Sulfoindol-3-yl)methylglucosinolate?
The molecular weight of (N-Sulfoindol-3-yl)methylglucosinolate is 528.02 g/mol.
Where can I buy (N-Sulfoindol-3-yl)methylglucosinolate?
You can request a quote for (N-Sulfoindol-3-yl)methylglucosinolate directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for (N-Sulfoindol-3-yl)methylglucosinolate?
Yes, KEHONG BIO provides custom synthesis services for (N-Sulfoindol-3-yl)methylglucosinolate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.