S-(3-amino-4-chlorophenyl)-2-hydroxyethane-1-sulfonamido

• ChemBase ID: 49397
• Molecular Formular: C8H11ClN2O3S
• Molecular Mass: 250.70254
• Monoisotopic Mass: 250.0178909
• SMILES: S(=O)(=O)(c1cc(c(cc1)Cl)N)NCCO
• Canonical SMILES: OCCNS(=O)(=O)c1ccc(c(c1)N)Cl
• InChI: InChI=1S/C8H11ClN2O3S/c9-7-2-1-6(5-8(7)10)15(13,14)11-3-4-12/h1-2,5,11-12H,3-4,10H2
• InChIKey: YRJHXCPIWMJNAX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: S-(3-amino-4-chlorophenyl)-2-hydroxyethane-1-sulfonamido
• IUPAC Traditional name: S-(3-amino-4-chlorophenyl)-2-hydroxyethanesulfonamido
• Synonyms: 3-Amino-4-chloro-N-(2-hydroxyethyl)-benzenesulfonamide

Database IDs

• MDL Number: MFCD11642919
• PubChem SID: 162054160
• PubChem CID: 43345880

CALCULATED PROPERTIES

• Acid pKa: 9.697339
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -0.112068854
• LogD (pH = 7.4): -0.11396564
• Log P: -0.11203064
• Molar Refractivity: 58.9101 cm^3
• Polarizability: 23.05835 Å^3
• Polar Surface Area: 92.42 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false