3-(cyclopropylsulfamoyl)-4-methoxybenzoic acid

• ChemBase ID: 249292
• Molecular Formular: C11H13NO5S
• Molecular Mass: 271.28962
• Monoisotopic Mass: 271.05144352
• SMILES: S(=O)(=O)(c1cc(C(=O)O)ccc1OC)NC1CC1
• Canonical SMILES: COc1ccc(cc1S(=O)(=O)NC1CC1)C(=O)O
• InChI: InChI=1S/C11H13NO5S/c1-17-9-5-2-7(11(13)14)6-10(9)18(15,16)12-8-3-4-8/h2,5-6,8,12H,3-4H2,1H3,(H,13,14)
• InChIKey: GOSJCWHCEGBHOT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(cyclopropylsulfamoyl)-4-methoxybenzoic acid
• IUPAC Traditional name: 3-(cyclopropylsulfamoyl)-4-methoxybenzoic acid
• Synonyms: 3-[(cyclopropylamino)sulfonyl]-4-methoxybenzoic acid

Database IDs

• MDL Number: MFCD06655683
• PubChem SID: 164305202
• PubChem CID: 4962256

CALCULATED PROPERTIES

• Acid pKa: 4.057655
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.68580705
• LogD (pH = 7.4): -2.3587012
• Log P: 0.7684288
• Molar Refractivity: 64.0432 cm^3
• Polarizability: 25.378902 Å^3
• Polar Surface Area: 92.7 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.102

Product Information

• Purity: 95%