[3-(trifluoromethyl)phenyl] 3-cyano-2,4-bis(2,2,2-trifluoroethoxy)benzenesulfonate

C18H10F9NO5S — CID 2824426

IUPAC[3-(trifluoromethyl)phenyl] 3-cyano-2,4-bis(2,2,2-trifluoroethoxy)benzenesulfonate
SMILESN#Cc1c(OCC(F)(F)F)ccc(S(=O)(=O)Oc2cccc(C(F)(F)F)c2)c1OCC(F)(F)F
InChIInChI=1S/C18H10F9NO5S/c19-16(20,21)8-31-13-4-5-14(15(12(13)7-28)32-9-17(22,23)24)34(29,30)33-11-3-1-2-10(6-11)18(25,26)27/h1-6H,8-9H2
InChIKeyFDXADDNAZKISJE-UHFFFAOYSA-N
MW523.33 g/mol
LogP5.23
Rot. Bonds7

About [3-(trifluoromethyl)phenyl] 3-cyano-2,4-bis(2,2,2-trifluoroethoxy)benzenesulfonate

[3-(trifluoromethyl)phenyl] 3-cyano-2,4-bis(2,2,2-trifluoroethoxy)benzenesulfonate (PubChem CID 2824426) has the molecular formula C18H10F9NO5S and a molecular weight of 523.33 g/mol. Its IUPAC name is [3-(trifluoromethyl)phenyl] 3-cyano-2,4-bis(2,2,2-trifluoroethoxy)benzenesulfonate.

Molecular Properties

Compound Name[3-(trifluoromethyl)phenyl] 3-cyano-2,4-bis(2,2,2-trifluoroethoxy)benzenesulfonate
PubChem CID2824426
Molecular FormulaC18H10F9NO5S
Molecular Weight523.33 g/mol
Exact Mass523.01
IUPAC Name[3-(trifluoromethyl)phenyl] 3-cyano-2,4-bis(2,2,2-trifluoroethoxy)benzenesulfonate
SMILESN#Cc1c(OCC(F)(F)F)ccc(S(=O)(=O)Oc2cccc(C(F)(F)F)c2)c1OCC(F)(F)F
InChIInChI=1S/C18H10F9NO5S/c19-16(20,21)8-31-13-4-5-14(15(12(13)7-28)32-9-17(22,23)24)34(29,30)33-11-3-1-2-10(6-11)18(25,26)27/h1-6H,8-9H2
InChIKeyFDXADDNAZKISJE-UHFFFAOYSA-N
XLogP5.23
TPSA85.62 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.33
LogP ≤ 55.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 [3-(trifluoromethyl)phenyl] 3-cyano-2,4-bis(2,2,2-trifluoroethoxy)benzenesulfonate?
The IUPAC name of [3-(trifluoromethyl)phenyl] 3-cyano-2,4-bis(2,2,2-trifluoroethoxy)benzenesulfonate (CID 2824426) is [3-(trifluoromethyl)phenyl] 3-cyano-2,4-bis(2,2,2-trifluoroethoxy)benzenesulfonate.
What is the SMILES notation for [3-(trifluoromethyl)phenyl] 3-cyano-2,4-bis(2,2,2-trifluoroethoxy)benzenesulfonate?
The canonical SMILES for [3-(trifluoromethyl)phenyl] 3-cyano-2,4-bis(2,2,2-trifluoroethoxy)benzenesulfonate is N#Cc1c(OCC(F)(F)F)ccc(S(=O)(=O)Oc2cccc(C(F)(F)F)c2)c1OCC(F)(F)F.
What is the InChIKey of [3-(trifluoromethyl)phenyl] 3-cyano-2,4-bis(2,2,2-trifluoroethoxy)benzenesulfonate?
The InChIKey is FDXADDNAZKISJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H10F9NO5S/c19-16(20,21)8-31-13-4-5-14(15(12(13)7-28)32-9-17(22,23)24)34(29,30)33-11-3-1-2-10(6-11)18(25,26)27/h1-6H,8-9H2.
What are the key properties of [3-(trifluoromethyl)phenyl] 3-cyano-2,4-bis(2,2,2-trifluoroethoxy)benzenesulfonate?
[3-(trifluoromethyl)phenyl] 3-cyano-2,4-bis(2,2,2-trifluoroethoxy)benzenesulfonate has a molecular weight of 523.33 g/mol, XLogP of 5.23, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(trifluoromethyl)phenyl] 3-cyano-2,4-bis(2,2,2-trifluoroethoxy)benzenesulfonate is sourced from PubChem (CID 2824426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).