3-(propylsulfamoyl)benzoic acid

• ChemBase ID: 232337
• Molecular Formular: C10H13NO4S
• Molecular Mass: 243.27952
• Monoisotopic Mass: 243.0565289
• SMILES: S(=O)(=O)(c1cc(C(=O)O)ccc1)NCCC
• Canonical SMILES: CCCNS(=O)(=O)c1cccc(c1)C(=O)O
• InChI: InChI=1S/C10H13NO4S/c1-2-6-11-16(14,15)9-5-3-4-8(7-9)10(12)13/h3-5,7,11H,2,6H2,1H3,(H,12,13)
• InChIKey: AKHAVOBIYIELGF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(propylsulfamoyl)benzoic acid
• IUPAC Traditional name: 3-(propylsulfamoyl)benzoic acid
• Synonyms: 3-Propylsulfamoyl-benzoic acid

Database IDs

• CAS Number: 7326-75-2
• MDL Number: MFCD04607184
• PubChem SID: 164288247
• PubChem CID: 2442822

CALCULATED PROPERTIES

• Acid pKa: 3.7454019
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.4150811
• LogD (pH = 7.4): -1.9473207
• Log P: 1.3398659
• Molar Refractivity: 59.6414 cm^3
• Polarizability: 23.52879 Å^3
• Polar Surface Area: 83.47 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 199 - 201°C
• Hydrophobicity(logP): 2.19

Product Information

• Purity: 95%