8-chloro-2-(difluoromethylsulfanyl)-6,7-difluoro-4-oxo-1-phenylquinoline-3-carboxylic acid

C17H8ClF4NO3S — CID 151725545

IUPAC8-chloro-2-(difluoromethylsulfanyl)-6,7-difluoro-4-oxo-1-phenylquinoline-3-carboxylic acid
SMILESO=C(O)c1c(SC(F)F)n(-c2ccccc2)c2c(Cl)c(F)c(F)cc2c1=O
InChIInChI=1S/C17H8ClF4NO3S/c18-11-12(20)9(19)6-8-13(11)23(7-4-2-1-3-5-7)15(27-17(21)22)10(14(8)24)16(25)26/h1-6,17H,(H,25,26)
InChIKeyRJMOVHBGMCYHBO-UHFFFAOYSA-N
MW417.77 g/mol
LogP4.94
Rot. Bonds4

About 8-chloro-2-(difluoromethylsulfanyl)-6,7-difluoro-4-oxo-1-phenylquinoline-3-carboxylic acid

8-chloro-2-(difluoromethylsulfanyl)-6,7-difluoro-4-oxo-1-phenylquinoline-3-carboxylic acid (PubChem CID 151725545) has the molecular formula C17H8ClF4NO3S and a molecular weight of 417.77 g/mol. Its IUPAC name is 8-chloro-2-(difluoromethylsulfanyl)-6,7-difluoro-4-oxo-1-phenylquinoline-3-carboxylic acid.

Molecular Properties

Compound Name8-chloro-2-(difluoromethylsulfanyl)-6,7-difluoro-4-oxo-1-phenylquinoline-3-carboxylic acid
PubChem CID151725545
Molecular FormulaC17H8ClF4NO3S
Molecular Weight417.77 g/mol
Exact Mass416.98
IUPAC Name8-chloro-2-(difluoromethylsulfanyl)-6,7-difluoro-4-oxo-1-phenylquinoline-3-carboxylic acid
SMILESO=C(O)c1c(SC(F)F)n(-c2ccccc2)c2c(Cl)c(F)c(F)cc2c1=O
InChIInChI=1S/C17H8ClF4NO3S/c18-11-12(20)9(19)6-8-13(11)23(7-4-2-1-3-5-7)15(27-17(21)22)10(14(8)24)16(25)26/h1-6,17H,(H,25,26)
InChIKeyRJMOVHBGMCYHBO-UHFFFAOYSA-N
XLogP4.94
TPSA59.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.77
LogP ≤ 54.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 8-chloro-2-(difluoromethylsulfanyl)-6,7-difluoro-4-oxo-1-phenylquinoline-3-carboxylic acid?
The IUPAC name of 8-chloro-2-(difluoromethylsulfanyl)-6,7-difluoro-4-oxo-1-phenylquinoline-3-carboxylic acid (CID 151725545) is 8-chloro-2-(difluoromethylsulfanyl)-6,7-difluoro-4-oxo-1-phenylquinoline-3-carboxylic acid.
What is the SMILES notation for 8-chloro-2-(difluoromethylsulfanyl)-6,7-difluoro-4-oxo-1-phenylquinoline-3-carboxylic acid?
The canonical SMILES for 8-chloro-2-(difluoromethylsulfanyl)-6,7-difluoro-4-oxo-1-phenylquinoline-3-carboxylic acid is O=C(O)c1c(SC(F)F)n(-c2ccccc2)c2c(Cl)c(F)c(F)cc2c1=O.
What is the InChIKey of 8-chloro-2-(difluoromethylsulfanyl)-6,7-difluoro-4-oxo-1-phenylquinoline-3-carboxylic acid?
The InChIKey is RJMOVHBGMCYHBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H8ClF4NO3S/c18-11-12(20)9(19)6-8-13(11)23(7-4-2-1-3-5-7)15(27-17(21)22)10(14(8)24)16(25)26/h1-6,17H,(H,25,26).
What are the key properties of 8-chloro-2-(difluoromethylsulfanyl)-6,7-difluoro-4-oxo-1-phenylquinoline-3-carboxylic acid?
8-chloro-2-(difluoromethylsulfanyl)-6,7-difluoro-4-oxo-1-phenylquinoline-3-carboxylic acid has a molecular weight of 417.77 g/mol, XLogP of 4.94, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-chloro-2-(difluoromethylsulfanyl)-6,7-difluoro-4-oxo-1-phenylquinoline-3-carboxylic acid is sourced from PubChem (CID 151725545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).