3-(octane-1-sulfinyl)propanoic acid

• ChemBase ID: 76732
• Molecular Formular: C11H22O3S
• Molecular Mass: 234.35558
• Monoisotopic Mass: 234.12896556
• SMILES: S(=O)(CCC(=O)O)CCCCCCCC
• Canonical SMILES: CCCCCCCCS(=O)CCC(=O)O
• InChI: InChI=1S/C11H22O3S/c1-2-3-4-5-6-7-9-15(14)10-8-11(12)13/h2-10H2,1H3,(H,12,13)
• InChIKey: XVNOLOWZGLUMGU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(octane-1-sulfinyl)propanoic acid
• IUPAC Traditional name: 3-(octane-1-sulfinyl)propanoic acid
• Synonyms: 3-(Octylsulphinyl)propanoic acid

Database IDs

• MDL Number: MFCD01872215
• PubChem SID: 162041635
• PubChem CID: 1713079

CALCULATED PROPERTIES

• Acid pKa: 4.1355414
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.3338142
• LogD (pH = 7.4): -1.3625789
• Log P: 1.7136825
• Molar Refractivity: 63.7314 cm^3
• Polarizability: 25.130505 Å^3
• Polar Surface Area: 54.37 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant