2-(N-cyclohexylmethanesulfonamido)acetic acid

• ChemBase ID: 14799
• Molecular Formular: C9H17NO4S
• Molecular Mass: 235.30058
• Monoisotopic Mass: 235.08782903
• SMILES: N(C1CCCCC1)(CC(=O)O)S(=O)(=O)C
• Canonical SMILES: OC(=O)CN(S(=O)(=O)C)C1CCCCC1
• InChI: InChI=1S/C9H17NO4S/c1-15(13,14)10(7-9(11)12)8-5-3-2-4-6-8/h8H,2-7H2,1H3,(H,11,12)
• InChIKey: WBJANPMYYORLBO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(N-cyclohexylmethanesulfonamido)acetic acid
• IUPAC Traditional name: (N-cyclohexylmethanesulfonamido)acetic acid
• Synonyms: (Cyclohexyl-methanesulfonyl-amino)-acetic acid; 2-(N-cyclohexylmethylsulfonamido)acetic acid

Database IDs

• MDL Number: MFCD04216958
• PubChem SID: 160978106
• PubChem CID: 963782

CALCULATED PROPERTIES

• Acid pKa: 3.646438
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.6611835
• LogD (pH = 7.4): -3.1369085
• Log P: 0.18935646
• Molar Refractivity: 54.9591 cm^3
• Polarizability: 22.523064 Å^3
• Polar Surface Area: 74.68 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false