3-[(cyclopropylmethyl)sulfamoyl]benzoic acid

• ChemBase ID: 255650
• Molecular Formular: C11H13NO4S
• Molecular Mass: 255.29022
• Monoisotopic Mass: 255.0565289
• SMILES: S(=O)(=O)(c1cc(C(=O)O)ccc1)NCC1CC1
• Canonical SMILES: OC(=O)c1cccc(c1)S(=O)(=O)NCC1CC1
• InChI: InChI=1S/C11H13NO4S/c13-11(14)9-2-1-3-10(6-9)17(15,16)12-7-8-4-5-8/h1-3,6,8,12H,4-5,7H2,(H,13,14)
• InChIKey: YUPHADUERSFAIT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(cyclopropylmethyl)sulfamoyl]benzoic acid
• IUPAC Traditional name: 3-(cyclopropylmethylsulfamoyl)benzoic acid
• Synonyms: 3-{[(cyclopropylmethyl)amino]sulfonyl}benzoic acid

Database IDs

• MDL Number: MFCD09742592
• PubChem SID: 164311560
• PubChem CID: 16795768

CALCULATED PROPERTIES

• Acid pKa: 3.7453969
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.51383924
• LogD (pH = 7.4): -2.0460773
• Log P: 1.2411128
• Molar Refractivity: 62.3108 cm^3
• Polarizability: 24.645039 Å^3
• Polar Surface Area: 83.47 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.105

Product Information

• Purity: 95%