2-(pentane-1-sulfonyl)acetic acid

• ChemBase ID: 269644
• Molecular Formular: C7H14O4S
• Molecular Mass: 194.24866
• Monoisotopic Mass: 194.06127993
• SMILES: S(=O)(=O)(CC(=O)O)CCCCC
• Canonical SMILES: CCCCCS(=O)(=O)CC(=O)O
• InChI: InChI=1S/C7H14O4S/c1-2-3-4-5-12(10,11)6-7(8)9/h2-6H2,1H3,(H,8,9)
• InChIKey: AMINWYUNUZBGNY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(pentane-1-sulfonyl)acetic acid
• IUPAC Traditional name: (pentane-1-sulfonyl)acetic acid
• Synonyms: 2-(pentane-1-sulfonyl)acetic acid

Database IDs

• MDL Number: MFCD09940130
• PubChem SID: 164325554
• PubChem CID: 20221359

CALCULATED PROPERTIES

• Acid pKa: 3.7328527
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.2128296
• LogD (pH = 7.4): -2.7377017
• Log P: 0.5542361
• Molar Refractivity: 44.7602 cm^3
• Polarizability: 18.422962 Å^3
• Polar Surface Area: 71.44 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 69 - 71°C
• Hydrophobicity(logP): 0.965

Product Information

• Purity: 95%