4-(2,6-dichlorophenyl)sulfanyl-6-(1,1-difluoroethyl)-2-oxo-1H-pyridine-3-carboxylic acid;hydrofluoride

C14H10Cl2F3NO3S — CID 177238669

IUPAC4-(2,6-dichlorophenyl)sulfanyl-6-(1,1-difluoroethyl)-2-oxo-1H-pyridine-3-carboxylic acid;hydrofluoride
SMILESCC(F)(F)c1cc(Sc2c(Cl)cccc2Cl)c(C(=O)O)c(=O)[nH]1.F
InChIInChI=1S/C14H9Cl2F2NO3S.FH/c1-14(17,18)9-5-8(10(13(21)22)12(20)19-9)23-11-6(15)3-2-4-7(11)16;/h2-5H,1H3,(H,19,20)(H,21,22);1H
InChIKeyVPGKYSVUOSBIOG-UHFFFAOYSA-N
MW400.21 g/mol
LogP4.80
Rot. Bonds4

About 4-(2,6-dichlorophenyl)sulfanyl-6-(1,1-difluoroethyl)-2-oxo-1H-pyridine-3-carboxylic acid;hydrofluoride

4-(2,6-dichlorophenyl)sulfanyl-6-(1,1-difluoroethyl)-2-oxo-1H-pyridine-3-carboxylic acid;hydrofluoride (PubChem CID 177238669) has the molecular formula C14H10Cl2F3NO3S and a molecular weight of 400.21 g/mol. Its IUPAC name is 4-(2,6-dichlorophenyl)sulfanyl-6-(1,1-difluoroethyl)-2-oxo-1H-pyridine-3-carboxylic acid;hydrofluoride.

Molecular Properties

Compound Name4-(2,6-dichlorophenyl)sulfanyl-6-(1,1-difluoroethyl)-2-oxo-1H-pyridine-3-carboxylic acid;hydrofluoride
PubChem CID177238669
Molecular FormulaC14H10Cl2F3NO3S
Molecular Weight400.21 g/mol
Exact Mass398.97
IUPAC Name4-(2,6-dichlorophenyl)sulfanyl-6-(1,1-difluoroethyl)-2-oxo-1H-pyridine-3-carboxylic acid;hydrofluoride
SMILESCC(F)(F)c1cc(Sc2c(Cl)cccc2Cl)c(C(=O)O)c(=O)[nH]1.F
InChIInChI=1S/C14H9Cl2F2NO3S.FH/c1-14(17,18)9-5-8(10(13(21)22)12(20)19-9)23-11-6(15)3-2-4-7(11)16;/h2-5H,1H3,(H,19,20)(H,21,22);1H
InChIKeyVPGKYSVUOSBIOG-UHFFFAOYSA-N
XLogP4.80
TPSA70.16 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.21
LogP ≤ 54.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(2,6-dichlorophenyl)sulfanyl-6-(1,1-difluoroethyl)-2-oxo-1H-pyridine-3-carboxylic acid;hydrofluoride?
The IUPAC name of 4-(2,6-dichlorophenyl)sulfanyl-6-(1,1-difluoroethyl)-2-oxo-1H-pyridine-3-carboxylic acid;hydrofluoride (CID 177238669) is 4-(2,6-dichlorophenyl)sulfanyl-6-(1,1-difluoroethyl)-2-oxo-1H-pyridine-3-carboxylic acid;hydrofluoride.
What is the SMILES notation for 4-(2,6-dichlorophenyl)sulfanyl-6-(1,1-difluoroethyl)-2-oxo-1H-pyridine-3-carboxylic acid;hydrofluoride?
The canonical SMILES for 4-(2,6-dichlorophenyl)sulfanyl-6-(1,1-difluoroethyl)-2-oxo-1H-pyridine-3-carboxylic acid;hydrofluoride is CC(F)(F)c1cc(Sc2c(Cl)cccc2Cl)c(C(=O)O)c(=O)[nH]1.F.
What is the InChIKey of 4-(2,6-dichlorophenyl)sulfanyl-6-(1,1-difluoroethyl)-2-oxo-1H-pyridine-3-carboxylic acid;hydrofluoride?
The InChIKey is VPGKYSVUOSBIOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9Cl2F2NO3S.FH/c1-14(17,18)9-5-8(10(13(21)22)12(20)19-9)23-11-6(15)3-2-4-7(11)16;/h2-5H,1H3,(H,19,20)(H,21,22);1H.
What are the key properties of 4-(2,6-dichlorophenyl)sulfanyl-6-(1,1-difluoroethyl)-2-oxo-1H-pyridine-3-carboxylic acid;hydrofluoride?
4-(2,6-dichlorophenyl)sulfanyl-6-(1,1-difluoroethyl)-2-oxo-1H-pyridine-3-carboxylic acid;hydrofluoride has a molecular weight of 400.21 g/mol, XLogP of 4.80, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,6-dichlorophenyl)sulfanyl-6-(1,1-difluoroethyl)-2-oxo-1H-pyridine-3-carboxylic acid;hydrofluoride is sourced from PubChem (CID 177238669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).