(2-chloro-4-cyclohexylphenyl) trifluoromethanesulfonate

C13H14ClF3O3S — CID 134958286

IUPAC(2-chloro-4-cyclohexylphenyl) trifluoromethanesulfonate
SMILESO=S(=O)(Oc1ccc(C2CCCCC2)cc1Cl)C(F)(F)F
InChIInChI=1S/C13H14ClF3O3S/c14-11-8-10(9-4-2-1-3-5-9)6-7-12(11)20-21(18,19)13(15,16)17/h6-9H,1-5H2
InChIKeyVFMKWAWPYWYGAW-UHFFFAOYSA-N
MW342.77 g/mol
LogP4.62
Rot. Bonds3

About (2-chloro-4-cyclohexylphenyl) trifluoromethanesulfonate

(2-chloro-4-cyclohexylphenyl) trifluoromethanesulfonate (PubChem CID 134958286) has the molecular formula C13H14ClF3O3S and a molecular weight of 342.77 g/mol. Its IUPAC name is (2-chloro-4-cyclohexylphenyl) trifluoromethanesulfonate.

Molecular Properties

Compound Name(2-chloro-4-cyclohexylphenyl) trifluoromethanesulfonate
PubChem CID134958286
Molecular FormulaC13H14ClF3O3S
Molecular Weight342.77 g/mol
Exact Mass342.03
IUPAC Name(2-chloro-4-cyclohexylphenyl) trifluoromethanesulfonate
SMILESO=S(=O)(Oc1ccc(C2CCCCC2)cc1Cl)C(F)(F)F
InChIInChI=1S/C13H14ClF3O3S/c14-11-8-10(9-4-2-1-3-5-9)6-7-12(11)20-21(18,19)13(15,16)17/h6-9H,1-5H2
InChIKeyVFMKWAWPYWYGAW-UHFFFAOYSA-N
XLogP4.62
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.77
LogP ≤ 54.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-Chloro-4-cyclohexylphenol
CID 252661
(2-Chloro-4-cyclopropylphenyl) trifluoromethanesulfonate
CID 138975687
[2-Chloro-4-(2-methylphenyl)phenyl] trifluoromethanesulfonate
CID 134956177
2-Chloro-4-[2-(3-chloro-4-hydroxyphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]phenol
CID 2308870
[3-(3-Chlorophenyl)phenyl] 4,4,4-trifluorobutane-1-sulfonate
CID 10199692
[4-(4,4-Difluorocyclohexyl)phenyl] trifluoromethanesulfonate
CID 11057048
[3-(4-Chlorophenyl)phenyl] trifluoromethanesulfonate
CID 11121253
2-Chloro-4-[2-(3-chloro-4-hydroxyphenyl)-1,1,2,2-tetrafluoroethyl]phenol
CID 12084323
1-Chloronaphthalen-2-yl trifluoromethanesulfonate
CID 12095458
Trifluoromethanesulfonic acid 4-cyclohexylphenyl ester
CID 12175207
Trifluoro-methanesulfonic acid 4-tert-butyl-2-chloro-phenyl ester
CID 17859607
[4-Chloro-2-(3-chlorophenyl)phenyl] trifluoromethanesulfonate
CID 17965989

Frequently Asked Questions

What is the IUPAC name of (2-chloro-4-cyclohexylphenyl) trifluoromethanesulfonate?
The IUPAC name of (2-chloro-4-cyclohexylphenyl) trifluoromethanesulfonate (CID 134958286) is (2-chloro-4-cyclohexylphenyl) trifluoromethanesulfonate.
What is the SMILES notation for (2-chloro-4-cyclohexylphenyl) trifluoromethanesulfonate?
The canonical SMILES for (2-chloro-4-cyclohexylphenyl) trifluoromethanesulfonate is O=S(=O)(Oc1ccc(C2CCCCC2)cc1Cl)C(F)(F)F.
What is the InChIKey of (2-chloro-4-cyclohexylphenyl) trifluoromethanesulfonate?
The InChIKey is VFMKWAWPYWYGAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14ClF3O3S/c14-11-8-10(9-4-2-1-3-5-9)6-7-12(11)20-21(18,19)13(15,16)17/h6-9H,1-5H2.
What are the key properties of (2-chloro-4-cyclohexylphenyl) trifluoromethanesulfonate?
(2-chloro-4-cyclohexylphenyl) trifluoromethanesulfonate has a molecular weight of 342.77 g/mol, XLogP of 4.62, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-chloro-4-cyclohexylphenyl) trifluoromethanesulfonate is sourced from PubChem (CID 134958286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).