1-[4-(difluoromethoxy)phenyl]-2-(1-oxidopyridin-1-ium-2-yl)sulfanylethanone

C14H11F2NO3S — CID 2413731

IUPAC1-[4-(difluoromethoxy)phenyl]-2-(1-oxidopyridin-1-ium-2-yl)sulfanylethanone
SMILESO=C(CSc1cccc[n+]1[O-])c1ccc(OC(F)F)cc1
InChIInChI=1S/C14H11F2NO3S/c15-14(16)20-11-6-4-10(5-7-11)12(18)9-21-13-3-1-2-8-17(13)19/h1-8,14H,9H2
InChIKeyUTTCGEOOJZMUKZ-UHFFFAOYSA-N
MW311.31 g/mol
LogP2.90
Rot. Bonds6

About 1-[4-(difluoromethoxy)phenyl]-2-(1-oxidopyridin-1-ium-2-yl)sulfanylethanone

1-[4-(difluoromethoxy)phenyl]-2-(1-oxidopyridin-1-ium-2-yl)sulfanylethanone (PubChem CID 2413731) has the molecular formula C14H11F2NO3S and a molecular weight of 311.31 g/mol. Its IUPAC name is 1-[4-(difluoromethoxy)phenyl]-2-(1-oxidopyridin-1-ium-2-yl)sulfanylethanone.

Molecular Properties

Compound Name1-[4-(difluoromethoxy)phenyl]-2-(1-oxidopyridin-1-ium-2-yl)sulfanylethanone
PubChem CID2413731
Molecular FormulaC14H11F2NO3S
Molecular Weight311.31 g/mol
Exact Mass311.04
IUPAC Name1-[4-(difluoromethoxy)phenyl]-2-(1-oxidopyridin-1-ium-2-yl)sulfanylethanone
SMILESO=C(CSc1cccc[n+]1[O-])c1ccc(OC(F)F)cc1
InChIInChI=1S/C14H11F2NO3S/c15-14(16)20-11-6-4-10(5-7-11)12(18)9-21-13-3-1-2-8-17(13)19/h1-8,14H,9H2
InChIKeyUTTCGEOOJZMUKZ-UHFFFAOYSA-N
XLogP2.90
TPSA53.24 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.31
LogP ≤ 52.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 1-[4-(difluoromethoxy)phenyl]-2-(1-oxidopyridin-1-ium-2-yl)sulfanylethanone?
The IUPAC name of 1-[4-(difluoromethoxy)phenyl]-2-(1-oxidopyridin-1-ium-2-yl)sulfanylethanone (CID 2413731) is 1-[4-(difluoromethoxy)phenyl]-2-(1-oxidopyridin-1-ium-2-yl)sulfanylethanone.
What is the SMILES notation for 1-[4-(difluoromethoxy)phenyl]-2-(1-oxidopyridin-1-ium-2-yl)sulfanylethanone?
The canonical SMILES for 1-[4-(difluoromethoxy)phenyl]-2-(1-oxidopyridin-1-ium-2-yl)sulfanylethanone is O=C(CSc1cccc[n+]1[O-])c1ccc(OC(F)F)cc1.
What is the InChIKey of 1-[4-(difluoromethoxy)phenyl]-2-(1-oxidopyridin-1-ium-2-yl)sulfanylethanone?
The InChIKey is UTTCGEOOJZMUKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11F2NO3S/c15-14(16)20-11-6-4-10(5-7-11)12(18)9-21-13-3-1-2-8-17(13)19/h1-8,14H,9H2.
What are the key properties of 1-[4-(difluoromethoxy)phenyl]-2-(1-oxidopyridin-1-ium-2-yl)sulfanylethanone?
1-[4-(difluoromethoxy)phenyl]-2-(1-oxidopyridin-1-ium-2-yl)sulfanylethanone has a molecular weight of 311.31 g/mol, XLogP of 2.90, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(difluoromethoxy)phenyl]-2-(1-oxidopyridin-1-ium-2-yl)sulfanylethanone is sourced from PubChem (CID 2413731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).