4-(3,4-dichlorobenzenesulfonamidomethyl)benzoic acid

• ChemBase ID: 236491
• Molecular Formular: C14H11Cl2NO4S
• Molecular Mass: 360.21244
• Monoisotopic Mass: 358.9785842
• SMILES: S(=O)(=O)(c1cc(c(cc1)Cl)Cl)NCc1ccc(C(=O)O)cc1
• Canonical SMILES: OC(=O)c1ccc(cc1)CNS(=O)(=O)c1ccc(c(c1)Cl)Cl
• InChI: InChI=1S/C14H11Cl2NO4S/c15-12-6-5-11(7-13(12)16)22(20,21)17-8-9-1-3-10(4-2-9)14(18)19/h1-7,17H,8H2,(H,18,19)
• InChIKey: SCPFKPHYYPGMPS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(3,4-dichlorobenzenesulfonamidomethyl)benzoic acid
• IUPAC Traditional name: 4-(3,4-dichlorobenzenesulfonamidomethyl)benzoic acid
• Synonyms: 4-({[(3,4-dichlorophenyl)sulfonyl]amino}methyl)benzoic acid

Database IDs

• MDL Number: MFCD06358012
• PubChem SID: 164292401
• PubChem CID: 2513281

CALCULATED PROPERTIES

• Acid pKa: 4.0651174
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.9458984
• LogD (pH = 7.4): 0.26223153
• Log P: 3.393098
• Molar Refractivity: 84.591 cm^3
• Polarizability: 33.278023 Å^3
• Polar Surface Area: 83.47 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.146

Product Information

• Purity: 95%