S-(3-amino-4-chlorophenyl)-3-hydroxypropane-1-sulfonamido

• ChemBase ID: 49552
• Molecular Formular: C9H13ClN2O3S
• Molecular Mass: 264.72912
• Monoisotopic Mass: 264.03354097
• SMILES: S(=O)(=O)(c1cc(c(cc1)Cl)N)NCCCO
• Canonical SMILES: OCCCNS(=O)(=O)c1ccc(c(c1)N)Cl
• InChI: InChI=1S/C9H13ClN2O3S/c10-8-3-2-7(6-9(8)11)16(14,15)12-4-1-5-13/h2-3,6,12-13H,1,4-5,11H2
• InChIKey: MFEKIEBQBAIWJD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: S-(3-amino-4-chlorophenyl)-3-hydroxypropane-1-sulfonamido
• IUPAC Traditional name: S-(3-amino-4-chlorophenyl)-3-hydroxypropane-1-sulfonamido
• Synonyms: 3-Amino-4-chloro-N-(3-hydroxypropyl)-benzenesulfonamide

Database IDs

• MDL Number: MFCD11642902
• PubChem SID: 162054315
• PubChem CID: 43345869

CALCULATED PROPERTIES

• Acid pKa: 9.704267
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -0.05211015
• LogD (pH = 7.4): -0.05397538
• Log P: -0.0520709
• Molar Refractivity: 63.7755 cm^3
• Polarizability: 24.87886 Å^3
• Polar Surface Area: 92.42 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false