2-[(4-methylcyclohexyl)sulfamoyl]acetic acid

• ChemBase ID: 268472
• Molecular Formular: C9H17NO4S
• Molecular Mass: 235.30058
• Monoisotopic Mass: 235.08782903
• SMILES: S(=O)(=O)(CC(=O)O)NC1CCC(CC1)C
• Canonical SMILES: CC1CCC(CC1)NS(=O)(=O)CC(=O)O
• InChI: InChI=1S/C9H17NO4S/c1-7-2-4-8(5-3-7)10-15(13,14)6-9(11)12/h7-8,10H,2-6H2,1H3,(H,11,12)
• InChIKey: FSFWHOIYNBZIPU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(4-methylcyclohexyl)sulfamoyl]acetic acid
• IUPAC Traditional name: [(4-methylcyclohexyl)sulfamoyl]acetic acid
• Synonyms: 2-[(4-methylcyclohexyl)sulfamoyl]acetic acid

Database IDs

• MDL Number: MFCD11169013
• PubChem SID: 164324382
• PubChem CID: 28773577

CALCULATED PROPERTIES

• Acid pKa: 3.8020027
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.9909875
• LogD (pH = 7.4): -2.5519788
• Log P: 0.70926714
• Molar Refractivity: 54.9824 cm^3
• Polarizability: 22.523064 Å^3
• Polar Surface Area: 83.47 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 116 - 118°C
• Hydrophobicity(logP): 1.764

Product Information

• Purity: 95%