2-oxo-1-(2,2,2-trifluoroethyl)-3,4-dihydroquinoline-6-sulfonyl chloride

C11H9ClF3NO3S — CID 114953184

IUPAC2-oxo-1-(2,2,2-trifluoroethyl)-3,4-dihydroquinoline-6-sulfonyl chloride
SMILESO=C1CCc2cc(S(=O)(=O)Cl)ccc2N1CC(F)(F)F
InChIInChI=1S/C11H9ClF3NO3S/c12-20(18,19)8-2-3-9-7(5-8)1-4-10(17)16(9)6-11(13,14)15/h2-3,5H,1,4,6H2
InChIKeyISCCPBKYMBDWCF-UHFFFAOYSA-N
MW327.71 g/mol
LogP2.46
Rot. Bonds2

About 2-oxo-1-(2,2,2-trifluoroethyl)-3,4-dihydroquinoline-6-sulfonyl chloride

2-oxo-1-(2,2,2-trifluoroethyl)-3,4-dihydroquinoline-6-sulfonyl chloride (PubChem CID 114953184) has the molecular formula C11H9ClF3NO3S and a molecular weight of 327.71 g/mol. Its IUPAC name is 2-oxo-1-(2,2,2-trifluoroethyl)-3,4-dihydroquinoline-6-sulfonyl chloride.

Molecular Properties

Compound Name2-oxo-1-(2,2,2-trifluoroethyl)-3,4-dihydroquinoline-6-sulfonyl chloride
PubChem CID114953184
Molecular FormulaC11H9ClF3NO3S
Molecular Weight327.71 g/mol
Exact Mass326.99
IUPAC Name2-oxo-1-(2,2,2-trifluoroethyl)-3,4-dihydroquinoline-6-sulfonyl chloride
SMILESO=C1CCc2cc(S(=O)(=O)Cl)ccc2N1CC(F)(F)F
InChIInChI=1S/C11H9ClF3NO3S/c12-20(18,19)8-2-3-9-7(5-8)1-4-10(17)16(9)6-11(13,14)15/h2-3,5H,1,4,6H2
InChIKeyISCCPBKYMBDWCF-UHFFFAOYSA-N
XLogP2.46
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.71
LogP ≤ 52.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-oxo-1-(2,2,2-trifluoroethyl)-3,4-dihydroquinoline-6-sulfonyl chloride?
The IUPAC name of 2-oxo-1-(2,2,2-trifluoroethyl)-3,4-dihydroquinoline-6-sulfonyl chloride (CID 114953184) is 2-oxo-1-(2,2,2-trifluoroethyl)-3,4-dihydroquinoline-6-sulfonyl chloride.
What is the SMILES notation for 2-oxo-1-(2,2,2-trifluoroethyl)-3,4-dihydroquinoline-6-sulfonyl chloride?
The canonical SMILES for 2-oxo-1-(2,2,2-trifluoroethyl)-3,4-dihydroquinoline-6-sulfonyl chloride is O=C1CCc2cc(S(=O)(=O)Cl)ccc2N1CC(F)(F)F.
What is the InChIKey of 2-oxo-1-(2,2,2-trifluoroethyl)-3,4-dihydroquinoline-6-sulfonyl chloride?
The InChIKey is ISCCPBKYMBDWCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9ClF3NO3S/c12-20(18,19)8-2-3-9-7(5-8)1-4-10(17)16(9)6-11(13,14)15/h2-3,5H,1,4,6H2.
What are the key properties of 2-oxo-1-(2,2,2-trifluoroethyl)-3,4-dihydroquinoline-6-sulfonyl chloride?
2-oxo-1-(2,2,2-trifluoroethyl)-3,4-dihydroquinoline-6-sulfonyl chloride has a molecular weight of 327.71 g/mol, XLogP of 2.46, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-oxo-1-(2,2,2-trifluoroethyl)-3,4-dihydroquinoline-6-sulfonyl chloride is sourced from PubChem (CID 114953184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).