(4-cyanophenyl) 2-(trifluoromethoxy)benzenesulfonate

C14H8F3NO4S — CID 31065005

IUPAC(4-cyanophenyl) 2-(trifluoromethoxy)benzenesulfonate
SMILESN#Cc1ccc(OS(=O)(=O)c2ccccc2OC(F)(F)F)cc1
InChIInChI=1S/C14H8F3NO4S/c15-14(16,17)21-12-3-1-2-4-13(12)23(19,20)22-11-7-5-10(9-18)6-8-11/h1-8H
InChIKeyQXXAFAOXHHYNRL-UHFFFAOYSA-N
MW343.28 g/mol
LogP3.22
Rot. Bonds4

About (4-cyanophenyl) 2-(trifluoromethoxy)benzenesulfonate

(4-cyanophenyl) 2-(trifluoromethoxy)benzenesulfonate (PubChem CID 31065005) has the molecular formula C14H8F3NO4S and a molecular weight of 343.28 g/mol. Its IUPAC name is (4-cyanophenyl) 2-(trifluoromethoxy)benzenesulfonate.

Molecular Properties

Compound Name(4-cyanophenyl) 2-(trifluoromethoxy)benzenesulfonate
PubChem CID31065005
Molecular FormulaC14H8F3NO4S
Molecular Weight343.28 g/mol
Exact Mass343.01
IUPAC Name(4-cyanophenyl) 2-(trifluoromethoxy)benzenesulfonate
SMILESN#Cc1ccc(OS(=O)(=O)c2ccccc2OC(F)(F)F)cc1
InChIInChI=1S/C14H8F3NO4S/c15-14(16,17)21-12-3-1-2-4-13(12)23(19,20)22-11-7-5-10(9-18)6-8-11/h1-8H
InChIKeyQXXAFAOXHHYNRL-UHFFFAOYSA-N
XLogP3.22
TPSA76.39 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.28
LogP ≤ 53.22
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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Related Compounds

(2-cyanophenyl) 2-(trifluoromethoxy)benzenesulfonate
CID 31066232
methyl 2-[4-[2-(trifluoromethoxy)phenyl]sulfonyloxyphenyl]acetate
CID 31068739
(4-cyanophenyl) 2,4,5-trichlorobenzenesulfonate
CID 2725580
(4-cyanophenyl) 2,5-dimethoxybenzenesulfonate
CID 2804187
sodium 2-(trifluoromethoxy)benzenesulfonate
CID 112705039
[4-(trifluoromethoxy)phenyl] benzenesulfonate
CID 174480543
[3-(1-methylpiperidine-4-carbonyl)phenyl] 2-(trifluoromethoxy)benzenesulfonate
CID 23499287
4-hydroxy-3-[2-(trifluoromethoxy)phenyl]benzonitrile
CID 134626617
benzonitrile;trifluoromethanesulfonic acid
CID 174512236
(4-cyanophenyl) 4-ethynylbenzenesulfonate
CID 154972106
(4-methylphenyl) 2-methoxybenzenesulfonate
CID 47104087
4-[2-[4-[2-(trifluoromethoxy)phenyl]phenyl]ethyl]benzonitrile
CID 57031804

Frequently Asked Questions

What is the IUPAC name of (4-cyanophenyl) 2-(trifluoromethoxy)benzenesulfonate?
The IUPAC name of (4-cyanophenyl) 2-(trifluoromethoxy)benzenesulfonate (CID 31065005) is (4-cyanophenyl) 2-(trifluoromethoxy)benzenesulfonate.
What is the SMILES notation for (4-cyanophenyl) 2-(trifluoromethoxy)benzenesulfonate?
The canonical SMILES for (4-cyanophenyl) 2-(trifluoromethoxy)benzenesulfonate is N#Cc1ccc(OS(=O)(=O)c2ccccc2OC(F)(F)F)cc1.
What is the InChIKey of (4-cyanophenyl) 2-(trifluoromethoxy)benzenesulfonate?
The InChIKey is QXXAFAOXHHYNRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H8F3NO4S/c15-14(16,17)21-12-3-1-2-4-13(12)23(19,20)22-11-7-5-10(9-18)6-8-11/h1-8H.
What are the key properties of (4-cyanophenyl) 2-(trifluoromethoxy)benzenesulfonate?
(4-cyanophenyl) 2-(trifluoromethoxy)benzenesulfonate has a molecular weight of 343.28 g/mol, XLogP of 3.22, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-cyanophenyl) 2-(trifluoromethoxy)benzenesulfonate is sourced from PubChem (CID 31065005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).