1-methanesulfonamidocyclohexane-1-carboxylic acid

• ChemBase ID: 260866
• Molecular Formular: C8H15NO4S
• Molecular Mass: 221.274
• Monoisotopic Mass: 221.07217897
• SMILES: S(=O)(=O)(NC1(C(=O)O)CCCCC1)C
• Canonical SMILES: OC(=O)C1(CCCCC1)NS(=O)(=O)C
• InChI: InChI=1S/C8H15NO4S/c1-14(12,13)9-8(7(10)11)5-3-2-4-6-8/h9H,2-6H2,1H3,(H,10,11)
• InChIKey: RCNDFOGWOOSJJO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methanesulfonamidocyclohexane-1-carboxylic acid
• IUPAC Traditional name: 1-methanesulfonamidocyclohexane-1-carboxylic acid
• Synonyms: 1-methanesulfonamidocyclohexane-1-carboxylic acid

Database IDs

• MDL Number: MFCD07403638
• PubChem SID: 164316776
• PubChem CID: 7446991

CALCULATED PROPERTIES

• Acid pKa: 3.4511168
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.8447708
• LogD (pH = 7.4): -3.1951995
• Log P: 0.19382754
• Molar Refractivity: 50.1022 cm^3
• Polarizability: 20.704468 Å^3
• Polar Surface Area: 83.47 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 114 - 116°C
• Hydrophobicity(logP): 1.145

Product Information

• Purity: 95%