4-[4-(1-hydroxyethyl)benzenesulfonamido]benzoic acid

• ChemBase ID: 236820
• Molecular Formular: C15H15NO5S
• Molecular Mass: 321.3483
• Monoisotopic Mass: 321.06709359
• SMILES: S(=O)(=O)(Nc1ccc(C(=O)O)cc1)c1ccc(cc1)C(O)C
• Canonical SMILES: CC(c1ccc(cc1)S(=O)(=O)Nc1ccc(cc1)C(=O)O)O
• InChI: InChI=1S/C15H15NO5S/c1-10(17)11-4-8-14(9-5-11)22(20,21)16-13-6-2-12(3-7-13)15(18)19/h2-10,16-17H,1H3,(H,18,19)
• InChIKey: UEQADXFKBJNFCS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[4-(1-hydroxyethyl)benzenesulfonamido]benzoic acid
• IUPAC Traditional name: 4-[4-(1-hydroxyethyl)benzenesulfonamido]benzoic acid
• Synonyms: 4-({[4-(1-hydroxyethyl)phenyl]sulfonyl}amino)benzoic acid

Database IDs

• MDL Number: MFCD06347937
• PubChem SID: 164292730
• PubChem CID: 3308927

CALCULATED PROPERTIES

• Acid pKa: 4.4896216
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 0.7173256
• LogD (pH = 7.4): -1.1211915
• Log P: 1.7677193
• Molar Refractivity: 81.3811 cm^3
• Polarizability: 31.863447 Å^3
• Polar Surface Area: 103.7 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 199 - 201°C
• Hydrophobicity(logP): 1.818

Product Information

• Purity: 95%