[4-chloro-3-(trifluoromethyl)phenyl] 4-methylbenzenesulfonate

C14H10ClF3O3S — CID 118589700

IUPAC[4-chloro-3-(trifluoromethyl)phenyl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)Oc2ccc(Cl)c(C(F)(F)F)c2)cc1
InChIInChI=1S/C14H10ClF3O3S/c1-9-2-5-11(6-3-9)22(19,20)21-10-4-7-13(15)12(8-10)14(16,17)18/h2-8H,1H3
InChIKeyLDYGUNATQWMSCW-UHFFFAOYSA-N
MW350.75 g/mol
LogP4.43
Rot. Bonds3

About [4-chloro-3-(trifluoromethyl)phenyl] 4-methylbenzenesulfonate

[4-chloro-3-(trifluoromethyl)phenyl] 4-methylbenzenesulfonate (PubChem CID 118589700) has the molecular formula C14H10ClF3O3S and a molecular weight of 350.75 g/mol. Its IUPAC name is [4-chloro-3-(trifluoromethyl)phenyl] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[4-chloro-3-(trifluoromethyl)phenyl] 4-methylbenzenesulfonate
PubChem CID118589700
Molecular FormulaC14H10ClF3O3S
Molecular Weight350.75 g/mol
Exact Mass350.00
IUPAC Name[4-chloro-3-(trifluoromethyl)phenyl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)Oc2ccc(Cl)c(C(F)(F)F)c2)cc1
InChIInChI=1S/C14H10ClF3O3S/c1-9-2-5-11(6-3-9)22(19,20)21-10-4-7-13(15)12(8-10)14(16,17)18/h2-8H,1H3
InChIKeyLDYGUNATQWMSCW-UHFFFAOYSA-N
XLogP4.43
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.75
LogP ≤ 54.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze [4-chloro-3-(trifluoromethyl)phenyl] 4-methylbenzenesulfonate 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

2,4-Dichlorophenyl para-toluenesulfonate
CID 220814
Benzenemethanesulfonic acid, 4-chloro-3,5-dimethylphenyl ester
CID 3047356
2-Chlorophenyl 4-methylbenzenesulfonate
CID 221506
4-Chlorophenyl 4-methylbenzenesulfonate
CID 221507
4-Methylphenyl 4-chlorobenzenesulfonate
CID 504160
Benzenesulfonic acid, chloro-, 4-chloro-3,5-dimethylphenyl ester
CID 3047364
[1-(4-Chlorophenyl)-2,2-difluoroethenyl] 4-methylbenzenesulfonate
CID 50915349
3,5-Bis(trifluoromethyl)phenyl 4-methylbenzenesulfonate
CID 76764658
[1-(3-Chlorophenyl)-2,2-difluoroethenyl] 4-methylbenzenesulfonate
CID 102261049
(4-Chloro-3,5-dimethylphenyl) trifluoromethanesulfonate
CID 135085815
1-(Tosyloxy)-3-(trifluoromethyl)benzene
CID 11243986
3-Chlorophenyl 4-methylbenzene-1-sulfonate
CID 4541974

Frequently Asked Questions

What is the IUPAC name of [4-chloro-3-(trifluoromethyl)phenyl] 4-methylbenzenesulfonate?
The IUPAC name of [4-chloro-3-(trifluoromethyl)phenyl] 4-methylbenzenesulfonate (CID 118589700) is [4-chloro-3-(trifluoromethyl)phenyl] 4-methylbenzenesulfonate.
What is the SMILES notation for [4-chloro-3-(trifluoromethyl)phenyl] 4-methylbenzenesulfonate?
The canonical SMILES for [4-chloro-3-(trifluoromethyl)phenyl] 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)Oc2ccc(Cl)c(C(F)(F)F)c2)cc1.
What is the InChIKey of [4-chloro-3-(trifluoromethyl)phenyl] 4-methylbenzenesulfonate?
The InChIKey is LDYGUNATQWMSCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10ClF3O3S/c1-9-2-5-11(6-3-9)22(19,20)21-10-4-7-13(15)12(8-10)14(16,17)18/h2-8H,1H3.
What are the key properties of [4-chloro-3-(trifluoromethyl)phenyl] 4-methylbenzenesulfonate?
[4-chloro-3-(trifluoromethyl)phenyl] 4-methylbenzenesulfonate has a molecular weight of 350.75 g/mol, XLogP of 4.43, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-chloro-3-(trifluoromethyl)phenyl] 4-methylbenzenesulfonate is sourced from PubChem (CID 118589700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).