6-methanesulfonamidohexanoic acid

• ChemBase ID: 249952
• Molecular Formular: C7H15NO4S
• Molecular Mass: 209.2633
• Monoisotopic Mass: 209.07217897
• SMILES: S(=O)(=O)(NCCCCCC(=O)O)C
• Canonical SMILES: OC(=O)CCCCCNS(=O)(=O)C
• InChI: InChI=1S/C7H15NO4S/c1-13(11,12)8-6-4-2-3-5-7(9)10/h8H,2-6H2,1H3,(H,9,10)
• InChIKey: RHOYQYXRAGCBLG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-methanesulfonamidohexanoic acid
• IUPAC Traditional name: 6-methanesulfonamidohexanoic acid
• Synonyms: 6-[(methylsulfonyl)amino]hexanoic acid

Database IDs

• MDL Number: MFCD01056017
• PubChem SID: 164305862
• PubChem CID: 3125359

CALCULATED PROPERTIES

• Acid pKa: 4.0447683
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.8853295
• LogD (pH = 7.4): -3.5516183
• Log P: -0.41877887
• Molar Refractivity: 47.7046 cm^3
• Polarizability: 19.589157 Å^3
• Polar Surface Area: 83.47 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 16 - 18°C
• Hydrophobicity(logP): -0.169

Product Information

• Purity: 95%