4-(chlorosulfonyl)phenyl 4-methylbenzene-1-sulfonate

• ChemBase ID: 256840
• Molecular Formular: C13H11ClO5S2
• Molecular Mass: 346.80644
• Monoisotopic Mass: 345.97364313
• SMILES: S(=O)(=O)(Oc1ccc(S(=O)(=O)Cl)cc1)c1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)S(=O)(=O)Oc1ccc(cc1)S(=O)(=O)Cl
• InChI: InChI=1S/C13H11ClO5S2/c1-10-2-6-13(7-3-10)21(17,18)19-11-4-8-12(9-5-11)20(14,15)16/h2-9H,1H3
• InChIKey: KVRRDBNRFARYIJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(chlorosulfonyl)phenyl 4-methylbenzene-1-sulfonate
• IUPAC Traditional name: 4-(chlorosulfonyl)phenyl 4-methylbenzenesulfonate
• Synonyms: 4-(chlorosulfonyl)phenyl 4-methylbenzenesulfonate

Database IDs

• MDL Number: MFCD11505376
• PubChem SID: 164312750
• PubChem CID: 22352892

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.649796
• LogD (pH = 7.4): 3.649796
• Log P: 3.649796
• Molar Refractivity: 80.1758 cm^3
• Polarizability: 32.614273 Å^3
• Polar Surface Area: 77.51 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 83 - 85°C
• Hydrophobicity(logP): 1.617

Product Information

• Purity: 95%