(phenylsulfanyl)carbonyl chloride

• ChemBase ID: 110865
• Molecular Formular: C7H5ClOS
• Molecular Mass: 172.632
• Monoisotopic Mass: 171.97496346
• SMILES: ClC(=O)Sc1ccccc1
• Canonical SMILES: ClC(=O)Sc1ccccc1
• InChI: InChI=1S/C7H5ClOS/c8-7(9)10-6-4-2-1-3-5-6/h1-5H
• InChIKey: HBEFYGYBMKPNSZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (phenylsulfanyl)carbonyl chloride
• IUPAC Traditional name: (phenylsulfanyl)carbonyl chloride
• Synonyms: PHENYL CHLOROTHIOLFORMATE

Database IDs

• CAS Number: 13464-19-2
• EC Number: 236-679-7
• PubChem SID: 162096964
• PubChem CID: 83493

CALCULATED PROPERTIES

• Polarizability: 17.180304 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.061788
• LogD (pH = 7.4): 3.061788
• Log P: 3.061788
• Molar Refractivity: 44.3467 cm^3