1-chloro-2-methanesulfinylbenzene

• ChemBase ID: 82749
• Molecular Formular: C7H7ClOS
• Molecular Mass: 174.64788
• Monoisotopic Mass: 173.99061352
• SMILES: S(=O)(c1ccccc1Cl)C
• Canonical SMILES: CS(=O)c1ccccc1Cl
• InChI: InChI=1S/C7H7ClOS/c1-10(9)7-5-3-2-4-6(7)8/h2-5H,1H3
• InChIKey: JBBMLDVMKGVUIS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-chloro-2-methanesulfinylbenzene
• IUPAC Traditional name: 1-chloro-2-methanesulfinylbenzene
• Synonyms: 1-chloro-2-(methylsulphinyl)benzene

Database IDs

• MDL Number: MFCD00277444
• PubChem SID: 162069868
• PubChem CID: 2779040

CALCULATED PROPERTIES

• Acid pKa: 19.275545
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.3107052
• LogD (pH = 7.4): 1.3107052
• Log P: 1.3107052
• Molar Refractivity: 45.2244 cm^3
• Polarizability: 17.652285 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true