3-[(cyanomethyl)sulfamoyl]-4-methylbenzoic acid

• ChemBase ID: 268698
• Molecular Formular: C10H10N2O4S
• Molecular Mass: 254.2624
• Monoisotopic Mass: 254.03612781
• SMILES: S(=O)(=O)(c1cc(C(=O)O)ccc1C)NCC#N
• Canonical SMILES: N#CCNS(=O)(=O)c1cc(ccc1C)C(=O)O
• InChI: InChI=1S/C10H10N2O4S/c1-7-2-3-8(10(13)14)6-9(7)17(15,16)12-5-4-11/h2-3,6,12H,5H2,1H3,(H,13,14)
• InChIKey: MJTQRKUVVKQARB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(cyanomethyl)sulfamoyl]-4-methylbenzoic acid
• IUPAC Traditional name: 3-(cyanomethylsulfamoyl)-4-methylbenzoic acid
• Synonyms: 3-[(cyanomethyl)sulfamoyl]-4-methylbenzoic acid

Database IDs

• MDL Number: MFCD13197835
• PubChem SID: 164324608
• PubChem CID: 45336113

CALCULATED PROPERTIES

• Acid pKa: 3.9750597
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.0235562
• LogD (pH = 7.4): -2.6637201
• Log P: 0.5098891
• Molar Refractivity: 60.4739 cm^3
• Polarizability: 23.361954 Å^3
• Polar Surface Area: 107.26 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 212 - 214°C
• Hydrophobicity(logP): 0.981

Product Information

• Purity: 95%