[2-[4-(difluoromethylsulfanyl)anilino]-2-oxoethyl] 1-oxidopyridin-1-ium-4-carboxylate

C15H12F2N2O4S — CID 2454175

IUPAC[2-[4-(difluoromethylsulfanyl)anilino]-2-oxoethyl] 1-oxidopyridin-1-ium-4-carboxylate
SMILESO=C(COC(=O)c1cc[n+]([O-])cc1)Nc1ccc(SC(F)F)cc1
InChIInChI=1S/C15H12F2N2O4S/c16-15(17)24-12-3-1-11(2-4-12)18-13(20)9-23-14(21)10-5-7-19(22)8-6-10/h1-8,15H,9H2,(H,18,20)
InChIKeySFDRKBLFNCRUOJ-UHFFFAOYSA-N
MW354.33 g/mol
LogP2.43
Rot. Bonds6

About [2-[4-(difluoromethylsulfanyl)anilino]-2-oxoethyl] 1-oxidopyridin-1-ium-4-carboxylate

[2-[4-(difluoromethylsulfanyl)anilino]-2-oxoethyl] 1-oxidopyridin-1-ium-4-carboxylate (PubChem CID 2454175) has the molecular formula C15H12F2N2O4S and a molecular weight of 354.33 g/mol. Its IUPAC name is [2-[4-(difluoromethylsulfanyl)anilino]-2-oxoethyl] 1-oxidopyridin-1-ium-4-carboxylate.

Molecular Properties

Compound Name[2-[4-(difluoromethylsulfanyl)anilino]-2-oxoethyl] 1-oxidopyridin-1-ium-4-carboxylate
PubChem CID2454175
Molecular FormulaC15H12F2N2O4S
Molecular Weight354.33 g/mol
Exact Mass354.05
IUPAC Name[2-[4-(difluoromethylsulfanyl)anilino]-2-oxoethyl] 1-oxidopyridin-1-ium-4-carboxylate
SMILESO=C(COC(=O)c1cc[n+]([O-])cc1)Nc1ccc(SC(F)F)cc1
InChIInChI=1S/C15H12F2N2O4S/c16-15(17)24-12-3-1-11(2-4-12)18-13(20)9-23-14(21)10-5-7-19(22)8-6-10/h1-8,15H,9H2,(H,18,20)
InChIKeySFDRKBLFNCRUOJ-UHFFFAOYSA-N
XLogP2.43
TPSA82.34 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.33
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-[4-(difluoromethylsulfanyl)anilino]-2-oxoethyl] 1-oxidopyridin-1-ium-4-carboxylate?
The IUPAC name of [2-[4-(difluoromethylsulfanyl)anilino]-2-oxoethyl] 1-oxidopyridin-1-ium-4-carboxylate (CID 2454175) is [2-[4-(difluoromethylsulfanyl)anilino]-2-oxoethyl] 1-oxidopyridin-1-ium-4-carboxylate.
What is the SMILES notation for [2-[4-(difluoromethylsulfanyl)anilino]-2-oxoethyl] 1-oxidopyridin-1-ium-4-carboxylate?
The canonical SMILES for [2-[4-(difluoromethylsulfanyl)anilino]-2-oxoethyl] 1-oxidopyridin-1-ium-4-carboxylate is O=C(COC(=O)c1cc[n+]([O-])cc1)Nc1ccc(SC(F)F)cc1.
What is the InChIKey of [2-[4-(difluoromethylsulfanyl)anilino]-2-oxoethyl] 1-oxidopyridin-1-ium-4-carboxylate?
The InChIKey is SFDRKBLFNCRUOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12F2N2O4S/c16-15(17)24-12-3-1-11(2-4-12)18-13(20)9-23-14(21)10-5-7-19(22)8-6-10/h1-8,15H,9H2,(H,18,20).
What are the key properties of [2-[4-(difluoromethylsulfanyl)anilino]-2-oxoethyl] 1-oxidopyridin-1-ium-4-carboxylate?
[2-[4-(difluoromethylsulfanyl)anilino]-2-oxoethyl] 1-oxidopyridin-1-ium-4-carboxylate has a molecular weight of 354.33 g/mol, XLogP of 2.43, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-(difluoromethylsulfanyl)anilino]-2-oxoethyl] 1-oxidopyridin-1-ium-4-carboxylate is sourced from PubChem (CID 2454175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).