pyridin-2-ylmethanesulfonyl chloride; trifluoromethanesulfonic acid

• ChemBase ID: 99958
• Molecular Formular: C7H7ClF3NO5S2
• Molecular Mass: 341.7123896
• Monoisotopic Mass: 340.94062667
• SMILES: n1c(cccc1)CS(=O)(=O)Cl.S(=O)(=O)(C(F)(F)F)O
• Canonical SMILES: OS(=O)(=O)C(F)(F)F.ClS(=O)(=O)Cc1ccccn1
• InChI: InChI=1S/C6H6ClNO2S.CHF3O3S/c7-11(9,10)5-6-3-1-2-4-8-6;2-1(3,4)8(5,6)7/h1-4H,5H2;(H,5,6,7)
• InChIKey: ZGCMKSDMUWYUSY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: pyridin-2-ylmethanesulfonyl chloride; trifluoromethanesulfonic acid
• IUPAC Traditional name: pyridin-2-ylmethanesulfonyl chloride trifluoromethanesulfonate
• Synonyms: (Pyridin-2-yl)methanesulphonyl chloride triflic acid, 2-[(Chlorosulphonyl)methyl]pyridine trifluoromethanesulphonate; 2-[(Chlorosulphonyl)methyl]pyridine triflate; (Pyridin-2-yl)methanesulphonyl chloride trifluoromethanesulphonic acid

Database IDs

• MDL Number: MFCD02258934
• PubChem SID: 162086204
• PubChem CID: 17749876

CALCULATED PROPERTIES

• Acid pKa: 17.13818
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.8497227
• LogD (pH = 7.4): 0.8498612
• Log P: 0.849863
• Molar Refractivity: 42.4081 cm^3
• Polarizability: 17.42484 Å^3
• Polar Surface Area: 47.03 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Harmful/Irritant/Moisture Sensitive/Store under Argon

DETAILS

Apollo Scientific Ltd - PC8061

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