4-S-Premercapturic acid

(2R)-2-acetamido-3-(4-bromo-6-hydroxycyclohexa-2,4-dien-1-yl)sulfanylpropanoic acid

CAS: 21125-60-0

Molecular Formula	`C11H14BrNO4S`
Molecular Weight	336.2 g/mol
LogP	0.6
Topological Polar Surface Area	112.0 A2
Hydrogen Bond Donors	3
Hydrogen Bond Acceptors	5
Rotatable Bonds	5
Exact Mass	334.9827
Heavy Atoms	18
Complexity	397.0

Chemical Identifiers

CAS Number	21125-60-0
SMILES	`CC(=O)NC(CSC1C=CC(=CC1O)Br)C(=O)O`
InChIKey	`PWQBFQOMFVQBTE-IDKOKCKLSA-N`

📖 Product Overview

4-S-Premercapturic acid (CAS: 21125-60-0) is a chemical compound with molecular formula C11H14BrNO4S and molecular weight 336.2 g/mol. Its IUPAC systematic name is (2R)-2-acetamido-3-(4-bromo-6-hydroxycyclohexa-2,4-dien-1-yl)sulfanylpropanoic acid. LogP 0.6 Topological Polar Surface Area 112.0 A2 Hydrogen Bond Donors 3 Hydrogen Bond Acceptors 5 Rotatable Bonds 5 Exact Mass 334.9827 Heavy Atoms 18 Complexity 397.0 InChI Key: PWQBFQOMFVQBTE-IDKOKCKLSA-N. SMILES: CC(=O)NC(CSC1C=CC(=CC1O)Br)C(=O)O.

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Safety Data Sheet (MSDS / SDS) View the Laboratory Chemical Safety Summary (LCSS) on PubChem — includes GHS classifications, hazard statements, first aid measures, and handling precautions.

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