4-(pyridin-4-yloxy)benzene-1-sulfonyl chloride hydrochloride

• ChemBase ID: 76158
• Molecular Formular: C11H9Cl2NO3S
• Molecular Mass: 306.16506
• Monoisotopic Mass: 304.96801951
• SMILES: S(=O)(=O)(c1ccc(cc1)Oc1ccncc1)Cl.Cl
• Canonical SMILES: ClS(=O)(=O)c1ccc(cc1)Oc1ccncc1.Cl
• InChI: InChI=1S/C11H8ClNO3S.ClH/c12-17(14,15)11-3-1-9(2-4-11)16-10-5-7-13-8-6-10;/h1-8H;1H
• InChIKey: ILYZFHJHELGXFE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(pyridin-4-yloxy)benzene-1-sulfonyl chloride hydrochloride
• IUPAC Traditional name: 4-(pyridin-4-yloxy)benzenesulfonyl chloride hydrochloride
• Synonyms: 4-[4-(Chlorosulphonyl)phenoxy]pyridine hydrochloride; 4-(Pyridin-4-yloxy)benzenesulphonyl chloride hydrochloride

Database IDs

• CAS Number: 192330-49-7
• MDL Number: MFCD01631897
• PubChem SID: 162041073
• PubChem CID: 2735257

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.7362111
• LogD (pH = 7.4): 2.1888974
• Log P: 2.2021637
• Molar Refractivity: 64.3361 cm^3
• Polarizability: 25.828438 Å^3
• Polar Surface Area: 56.26 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Corrosive