3-[(tert-butylsulfamoyl)methyl]benzoic acid

• ChemBase ID: 265642
• Molecular Formular: C12H17NO4S
• Molecular Mass: 271.33268
• Monoisotopic Mass: 271.08782903
• SMILES: S(=O)(=O)(NC(C)(C)C)Cc1cc(C(=O)O)ccc1
• Canonical SMILES: OC(=O)c1cccc(c1)CS(=O)(=O)NC(C)(C)C
• InChI: InChI=1S/C12H17NO4S/c1-12(2,3)13-18(16,17)8-9-5-4-6-10(7-9)11(14)15/h4-7,13H,8H2,1-3H3,(H,14,15)
• InChIKey: SSGIYOZQTOQZOZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(tert-butylsulfamoyl)methyl]benzoic acid
• IUPAC Traditional name: 3-[(tert-butylsulfamoyl)methyl]benzoic acid
• Synonyms: 3-[(tert-butylsulfamoyl)methyl]benzoic acid

Database IDs

• MDL Number: MFCD11550779
• PubChem SID: 164321552
• PubChem CID: 43362384

CALCULATED PROPERTIES

• Acid pKa: 4.0283666
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.20563583
• LogD (pH = 7.4): -1.865954
• Log P: 1.2766315
• Molar Refractivity: 68.7618 cm^3
• Polarizability: 27.217478 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): 1.76

Product Information

• Purity: 95%