2-(butylsulfanyl)benzoic acid

• ChemBase ID: 37628
• Molecular Formular: C11H14O2S
• Molecular Mass: 210.29266
• Monoisotopic Mass: 210.07145069
• SMILES: c1(C(=O)O)c(SCCCC)cccc1
• Canonical SMILES: CCCCSc1ccccc1C(=O)O
• InChI: InChI=1S/C11H14O2S/c1-2-3-8-14-10-7-5-4-6-9(10)11(12)13/h4-7H,2-3,8H2,1H3,(H,12,13)
• InChIKey: XBAKLNIZALFPMK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(butylsulfanyl)benzoic acid
• IUPAC Traditional name: 2-(butylsulfanyl)benzoic acid
• Synonyms: 2-(Butylthio)benzoic acid

Database IDs

• MDL Number: MFCD07364775
• PubChem SID: 161000935
• PubChem CID: 4777975

CALCULATED PROPERTIES

• Acid pKa: 3.4150681
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.4060087
• LogD (pH = 7.4): 0.0801094
• Log P: 3.479167
• Molar Refractivity: 59.9959 cm^3
• Polarizability: 23.063957 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false