2-(oxane-4-sulfonyl)propanoic acid

• ChemBase ID: 239518
• Molecular Formular: C8H14O5S
• Molecular Mass: 222.25876
• Monoisotopic Mass: 222.05619455
• SMILES: S(=O)(=O)(C(C(=O)O)C)C1CCOCC1
• Canonical SMILES: CC(S(=O)(=O)C1CCOCC1)C(=O)O
• InChI: InChI=1S/C8H14O5S/c1-6(8(9)10)14(11,12)7-2-4-13-5-3-7/h6-7H,2-5H2,1H3,(H,9,10)
• InChIKey: IZQIJVLDVMGBHY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(oxane-4-sulfonyl)propanoic acid
• IUPAC Traditional name: 2-(oxane-4-sulfonyl)propanoic acid
• Synonyms: 2-(oxane-4-sulfonyl)propanoic acid

Database IDs

• MDL Number: MFCD17270406
• PubChem SID: 164295428
• PubChem CID: 62995860

CALCULATED PROPERTIES

• Acid pKa: 3.5056102
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -2.5183725
• LogD (pH = 7.4): -3.9057944
• Log P: -0.53209203
• Molar Refractivity: 49.172 cm^3
• Polarizability: 20.297657 Å^3
• Polar Surface Area: 80.67 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -1.21

Product Information

• Purity: 95%