4-[(4-methoxyphenyl)sulfanyl]butanoic acid

• ChemBase ID: 118254
• Molecular Formular: C11H14O3S
• Molecular Mass: 226.29206
• Monoisotopic Mass: 226.06636531
• SMILES: C(=O)(O)CCCSc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)SCCCC(=O)O
• InChI: InChI=1S/C11H14O3S/c1-14-9-4-6-10(7-5-9)15-8-2-3-11(12)13/h4-7H,2-3,8H2,1H3,(H,12,13)
• InChIKey: OMEZZCIYLLHOEH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(4-methoxyphenyl)sulfanyl]butanoic acid
• IUPAC Traditional name: 4-[(4-methoxyphenyl)sulfanyl]butanoic acid
• Synonyms: 4-[(4-methoxyphenyl)thio]butanoic acid

Database IDs

• MDL Number: MFCD09811045
• PubChem SID: 162090159
• PubChem CID: 12257321

CALCULATED PROPERTIES

• Acid pKa: 4.0075207
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.84140867
• LogD (pH = 7.4): -0.81106925
• Log P: 2.343671
• Molar Refractivity: 60.8683 cm^3
• Polarizability: 23.772318 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 2.489

Product Information

• Purity: 95+%