[3-[2-cyano-3-(trifluoromethyl)phenoxy]phenyl] 4,4,4-trifluorobutane-1-sulfonate

C18H13F6NO4S — CID 10479060

IUPAC[3-[2-cyano-3-(trifluoromethyl)phenoxy]phenyl] 4,4,4-trifluorobutane-1-sulfonate
SMILESN#Cc1c(Oc2cccc(OS(=O)(=O)CCCC(F)(F)F)c2)cccc1C(F)(F)F
InChIInChI=1S/C18H13F6NO4S/c19-17(20,21)8-3-9-30(26,27)29-13-5-1-4-12(10-13)28-16-7-2-6-15(14(16)11-25)18(22,23)24/h1-2,4-7,10H,3,8-9H2
InChIKeyLWUSZIVDPJPVBW-UHFFFAOYSA-N
MW453.36 g/mol
LogP5.42
Rot. Bonds7

About [3-[2-cyano-3-(trifluoromethyl)phenoxy]phenyl] 4,4,4-trifluorobutane-1-sulfonate

[3-[2-cyano-3-(trifluoromethyl)phenoxy]phenyl] 4,4,4-trifluorobutane-1-sulfonate (PubChem CID 10479060) has the molecular formula C18H13F6NO4S and a molecular weight of 453.36 g/mol. Its IUPAC name is [3-[2-cyano-3-(trifluoromethyl)phenoxy]phenyl] 4,4,4-trifluorobutane-1-sulfonate.

Molecular Properties

Compound Name[3-[2-cyano-3-(trifluoromethyl)phenoxy]phenyl] 4,4,4-trifluorobutane-1-sulfonate
PubChem CID10479060
Molecular FormulaC18H13F6NO4S
Molecular Weight453.36 g/mol
Exact Mass453.05
IUPAC Name[3-[2-cyano-3-(trifluoromethyl)phenoxy]phenyl] 4,4,4-trifluorobutane-1-sulfonate
SMILESN#Cc1c(Oc2cccc(OS(=O)(=O)CCCC(F)(F)F)c2)cccc1C(F)(F)F
InChIInChI=1S/C18H13F6NO4S/c19-17(20,21)8-3-9-30(26,27)29-13-5-1-4-12(10-13)28-16-7-2-6-15(14(16)11-25)18(22,23)24/h1-2,4-7,10H,3,8-9H2
InChIKeyLWUSZIVDPJPVBW-UHFFFAOYSA-N
XLogP5.42
TPSA76.39 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.36
LogP ≤ 55.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze [3-[2-cyano-3-(trifluoromethyl)phenoxy]phenyl] 4,4,4-trifluorobutane-1-sulfonate with MolForge

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

Launch Full Analysis

Related Compounds

4-(3-Methoxyphenoxy)-2-(trifluoromethyl)benzonitrile
CID 43320717
(Z)-2-(3,5-dimethoxyphenyl)-3-[2-(trifluoromethyl)phenyl]prop-2-enenitrile
CID 134153808
2-(3-Hydroxyphenoxy)-6-(trifluoromethyl)benzonitrile
CID 12971882
[2-Cyano-4-phenoxy-3-(trifluoromethyl)phenyl] 4,4,4-trifluorobutane-1-sulfonate
CID 91198877
[3-[2-Cyano-3-(trifluoromethyl)phenoxy]phenyl] 3,3,3-trifluoropropane-1-sulfonate
CID 177850097
[3-[2-Cyano-3-[1,1,3-trifluoro-3-(4-methoxyphenyl)propyl]phenoxy]phenyl] 3,3,3-trifluoropropane-1-sulfonate
CID 177850098
[3-(Trifluoromethyl)phenyl] 3-cyano-2,4-bis(2,2,2-trifluoroethoxy)benzenesulfonate
CID 2824426
[3-[[2-(hydroxymethyl)-3H-inden-4-yl]oxy]phenyl] 4,4,4-trifluorobutane-1-sulfonate
CID 9888808
[3-[2-(Trifluoromethyl)phenoxy]phenyl] 4,4,4-trifluorobutane-1-sulfonate
CID 12147368
[3-[2-(Trifluoromethyl)phenoxy]phenyl] pentane-1-sulfonate
CID 12147369
[3-[[2-(hydroxymethyl)-1H-inden-4-yl]oxy]phenyl] 4,4,4-trifluorobutane-1-sulfonate
CID 15462282
4-[3-Phenoxy-4-(trifluoromethyl)phenoxy]benzene-1,2-dicarbonitrile
CID 15667724

Frequently Asked Questions

What is the IUPAC name of [3-[2-cyano-3-(trifluoromethyl)phenoxy]phenyl] 4,4,4-trifluorobutane-1-sulfonate?
The IUPAC name of [3-[2-cyano-3-(trifluoromethyl)phenoxy]phenyl] 4,4,4-trifluorobutane-1-sulfonate (CID 10479060) is [3-[2-cyano-3-(trifluoromethyl)phenoxy]phenyl] 4,4,4-trifluorobutane-1-sulfonate.
What is the SMILES notation for [3-[2-cyano-3-(trifluoromethyl)phenoxy]phenyl] 4,4,4-trifluorobutane-1-sulfonate?
The canonical SMILES for [3-[2-cyano-3-(trifluoromethyl)phenoxy]phenyl] 4,4,4-trifluorobutane-1-sulfonate is N#Cc1c(Oc2cccc(OS(=O)(=O)CCCC(F)(F)F)c2)cccc1C(F)(F)F.
What is the InChIKey of [3-[2-cyano-3-(trifluoromethyl)phenoxy]phenyl] 4,4,4-trifluorobutane-1-sulfonate?
The InChIKey is LWUSZIVDPJPVBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13F6NO4S/c19-17(20,21)8-3-9-30(26,27)29-13-5-1-4-12(10-13)28-16-7-2-6-15(14(16)11-25)18(22,23)24/h1-2,4-7,10H,3,8-9H2.
What are the key properties of [3-[2-cyano-3-(trifluoromethyl)phenoxy]phenyl] 4,4,4-trifluorobutane-1-sulfonate?
[3-[2-cyano-3-(trifluoromethyl)phenoxy]phenyl] 4,4,4-trifluorobutane-1-sulfonate has a molecular weight of 453.36 g/mol, XLogP of 5.42, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[2-cyano-3-(trifluoromethyl)phenoxy]phenyl] 4,4,4-trifluorobutane-1-sulfonate is sourced from PubChem (CID 10479060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).