[7-(3-cyano-5-fluorophenoxy)-1,2-difluoro-3-hydroxy-2,3-dihydro-1H-inden-4-yl]sulfonylazanium

C16H12F3N2O4S+ — CID 163561270

IUPAC[7-(3-cyano-5-fluorophenoxy)-1,2-difluoro-3-hydroxy-2,3-dihydro-1H-inden-4-yl]sulfonylazanium
SMILESN#Cc1cc(F)cc(Oc2ccc(S([NH3+])(=O)=O)c3c2C(F)C(F)C3O)c1
InChIInChI=1S/C16H11F3N2O4S/c17-8-3-7(6-20)4-9(5-8)25-10-1-2-11(26(21,23)24)13-12(10)14(18)15(19)16(13)22/h1-5,14-16,22H,(H2,21,23,24)/p+1
InChIKeyFRKGQYNCDPZZRI-UHFFFAOYSA-O
MW385.34 g/mol
LogP1.82
Rot. Bonds3

About [7-(3-cyano-5-fluorophenoxy)-1,2-difluoro-3-hydroxy-2,3-dihydro-1H-inden-4-yl]sulfonylazanium

[7-(3-cyano-5-fluorophenoxy)-1,2-difluoro-3-hydroxy-2,3-dihydro-1H-inden-4-yl]sulfonylazanium (PubChem CID 163561270) has the molecular formula C16H12F3N2O4S+ and a molecular weight of 385.34 g/mol. Its IUPAC name is [7-(3-cyano-5-fluorophenoxy)-1,2-difluoro-3-hydroxy-2,3-dihydro-1H-inden-4-yl]sulfonylazanium.

Molecular Properties

Compound Name[7-(3-cyano-5-fluorophenoxy)-1,2-difluoro-3-hydroxy-2,3-dihydro-1H-inden-4-yl]sulfonylazanium
PubChem CID163561270
Molecular FormulaC16H12F3N2O4S+
Molecular Weight385.34 g/mol
Exact Mass385.05
IUPAC Name[7-(3-cyano-5-fluorophenoxy)-1,2-difluoro-3-hydroxy-2,3-dihydro-1H-inden-4-yl]sulfonylazanium
SMILESN#Cc1cc(F)cc(Oc2ccc(S([NH3+])(=O)=O)c3c2C(F)C(F)C3O)c1
InChIInChI=1S/C16H11F3N2O4S/c17-8-3-7(6-20)4-9(5-8)25-10-1-2-11(26(21,23)24)13-12(10)14(18)15(19)16(13)22/h1-5,14-16,22H,(H2,21,23,24)/p+1
InChIKeyFRKGQYNCDPZZRI-UHFFFAOYSA-O
XLogP1.82
TPSA115.03 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.34
LogP ≤ 51.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze [7-(3-cyano-5-fluorophenoxy)-1,2-difluoro-3-hydroxy-2,3-dihydro-1H-inden-4-yl]sulfonylazanium with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [7-(3-cyano-5-fluorophenoxy)-1,2-difluoro-3-hydroxy-2,3-dihydro-1H-inden-4-yl]sulfonylazanium?
The IUPAC name of [7-(3-cyano-5-fluorophenoxy)-1,2-difluoro-3-hydroxy-2,3-dihydro-1H-inden-4-yl]sulfonylazanium (CID 163561270) is [7-(3-cyano-5-fluorophenoxy)-1,2-difluoro-3-hydroxy-2,3-dihydro-1H-inden-4-yl]sulfonylazanium.
What is the SMILES notation for [7-(3-cyano-5-fluorophenoxy)-1,2-difluoro-3-hydroxy-2,3-dihydro-1H-inden-4-yl]sulfonylazanium?
The canonical SMILES for [7-(3-cyano-5-fluorophenoxy)-1,2-difluoro-3-hydroxy-2,3-dihydro-1H-inden-4-yl]sulfonylazanium is N#Cc1cc(F)cc(Oc2ccc(S([NH3+])(=O)=O)c3c2C(F)C(F)C3O)c1.
What is the InChIKey of [7-(3-cyano-5-fluorophenoxy)-1,2-difluoro-3-hydroxy-2,3-dihydro-1H-inden-4-yl]sulfonylazanium?
The InChIKey is FRKGQYNCDPZZRI-UHFFFAOYSA-O. The full InChI is InChI=1S/C16H11F3N2O4S/c17-8-3-7(6-20)4-9(5-8)25-10-1-2-11(26(21,23)24)13-12(10)14(18)15(19)16(13)22/h1-5,14-16,22H,(H2,21,23,24)/p+1.
What are the key properties of [7-(3-cyano-5-fluorophenoxy)-1,2-difluoro-3-hydroxy-2,3-dihydro-1H-inden-4-yl]sulfonylazanium?
[7-(3-cyano-5-fluorophenoxy)-1,2-difluoro-3-hydroxy-2,3-dihydro-1H-inden-4-yl]sulfonylazanium has a molecular weight of 385.34 g/mol, XLogP of 1.82, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [7-(3-cyano-5-fluorophenoxy)-1,2-difluoro-3-hydroxy-2,3-dihydro-1H-inden-4-yl]sulfonylazanium is sourced from PubChem (CID 163561270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).