4-[(2-hydroxypropyl)sulfamoyl]benzoic acid

• ChemBase ID: 257515
• Molecular Formular: C10H13NO5S
• Molecular Mass: 259.27892
• Monoisotopic Mass: 259.05144352
• SMILES: S(=O)(=O)(NCC(O)C)c1ccc(C(=O)O)cc1
• Canonical SMILES: CC(CNS(=O)(=O)c1ccc(cc1)C(=O)O)O
• InChI: InChI=1S/C10H13NO5S/c1-7(12)6-11-17(15,16)9-4-2-8(3-5-9)10(13)14/h2-5,7,11-12H,6H2,1H3,(H,13,14)
• InChIKey: XLQRMFVBYXXSRR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(2-hydroxypropyl)sulfamoyl]benzoic acid
• IUPAC Traditional name: 4-[(2-hydroxypropyl)sulfamoyl]benzoic acid
• Synonyms: 4-{[(2-hydroxypropyl)amino]sulfonyl}benzoic acid

Database IDs

• MDL Number: MFCD11505470
• PubChem SID: 164313425
• PubChem CID: 42930809

CALCULATED PROPERTIES

• Acid pKa: 3.538742
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -1.7673935
• LogD (pH = 7.4): -3.1768305
• Log P: 0.18700857
• Molar Refractivity: 61.0799 cm^3
• Polarizability: 24.208868 Å^3
• Polar Surface Area: 103.7 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 208 - 210°C
• Hydrophobicity(logP): 0.865

Product Information

• Purity: 95%