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

C18H13F6NO4S — CID 91198877

IUPAC[2-cyano-4-phenoxy-3-(trifluoromethyl)phenyl] 4,4,4-trifluorobutane-1-sulfonate
SMILESN#Cc1c(OS(=O)(=O)CCCC(F)(F)F)ccc(Oc2ccccc2)c1C(F)(F)F
InChIInChI=1S/C18H13F6NO4S/c19-17(20,21)9-4-10-30(26,27)29-14-7-8-15(28-12-5-2-1-3-6-12)16(13(14)11-25)18(22,23)24/h1-3,5-8H,4,9-10H2
InChIKeyHELRJAWMNMJUBH-UHFFFAOYSA-N
MW453.36 g/mol
LogP5.42
Rot. Bonds7

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

[2-cyano-4-phenoxy-3-(trifluoromethyl)phenyl] 4,4,4-trifluorobutane-1-sulfonate (PubChem CID 91198877) has the molecular formula C18H13F6NO4S and a molecular weight of 453.36 g/mol. Its IUPAC name is [2-cyano-4-phenoxy-3-(trifluoromethyl)phenyl] 4,4,4-trifluorobutane-1-sulfonate.

Molecular Properties

Compound Name[2-cyano-4-phenoxy-3-(trifluoromethyl)phenyl] 4,4,4-trifluorobutane-1-sulfonate
PubChem CID91198877
Molecular FormulaC18H13F6NO4S
Molecular Weight453.36 g/mol
Exact Mass453.05
IUPAC Name[2-cyano-4-phenoxy-3-(trifluoromethyl)phenyl] 4,4,4-trifluorobutane-1-sulfonate
SMILESN#Cc1c(OS(=O)(=O)CCCC(F)(F)F)ccc(Oc2ccccc2)c1C(F)(F)F
InChIInChI=1S/C18H13F6NO4S/c19-17(20,21)9-4-10-30(26,27)29-14-7-8-15(28-12-5-2-1-3-6-12)16(13(14)11-25)18(22,23)24/h1-3,5-8H,4,9-10H2
InChIKeyHELRJAWMNMJUBH-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'}

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Frequently Asked Questions

What is the IUPAC name of [2-cyano-4-phenoxy-3-(trifluoromethyl)phenyl] 4,4,4-trifluorobutane-1-sulfonate?
The IUPAC name of [2-cyano-4-phenoxy-3-(trifluoromethyl)phenyl] 4,4,4-trifluorobutane-1-sulfonate (CID 91198877) is [2-cyano-4-phenoxy-3-(trifluoromethyl)phenyl] 4,4,4-trifluorobutane-1-sulfonate.
What is the SMILES notation for [2-cyano-4-phenoxy-3-(trifluoromethyl)phenyl] 4,4,4-trifluorobutane-1-sulfonate?
The canonical SMILES for [2-cyano-4-phenoxy-3-(trifluoromethyl)phenyl] 4,4,4-trifluorobutane-1-sulfonate is N#Cc1c(OS(=O)(=O)CCCC(F)(F)F)ccc(Oc2ccccc2)c1C(F)(F)F.
What is the InChIKey of [2-cyano-4-phenoxy-3-(trifluoromethyl)phenyl] 4,4,4-trifluorobutane-1-sulfonate?
The InChIKey is HELRJAWMNMJUBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13F6NO4S/c19-17(20,21)9-4-10-30(26,27)29-14-7-8-15(28-12-5-2-1-3-6-12)16(13(14)11-25)18(22,23)24/h1-3,5-8H,4,9-10H2.
What are the key properties of [2-cyano-4-phenoxy-3-(trifluoromethyl)phenyl] 4,4,4-trifluorobutane-1-sulfonate?
[2-cyano-4-phenoxy-3-(trifluoromethyl)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 [2-cyano-4-phenoxy-3-(trifluoromethyl)phenyl] 4,4,4-trifluorobutane-1-sulfonate is sourced from PubChem (CID 91198877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).