methyl 2-chloro-5-sulfanylbenzoate

• ChemBase ID: 286281
• Molecular Formular: C8H7ClO2S
• Molecular Mass: 202.65798
• Monoisotopic Mass: 201.98552814
• SMILES: c1(C(=O)OC)c(ccc(c1)S)Cl
• Canonical SMILES: COC(=O)c1cc(S)ccc1Cl
• InChI: InChI=1S/C8H7ClO2S/c1-11-8(10)6-4-5(12)2-3-7(6)9/h2-4,12H,1H3
• InChIKey: NAMYVTASRSWOIO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-chloro-5-sulfanylbenzoate
• IUPAC Traditional name: methyl 2-chloro-5-sulfanylbenzoate
• Synonyms: methyl 2-chloro-5-sulfanylbenzoate

Database IDs

• MDL Number: MFCD22196692
• PubChem SID: 180671812
• PubChem CID: 71106262

CALCULATED PROPERTIES

• Acid pKa: 5.2187486
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.2399778
• LogD (pH = 7.4): 1.3152118
• Log P: 2.6739748
• Molar Refractivity: 50.8979 cm^3
• Polarizability: 19.706629 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.081

Product Information

• Purity: 95%