[4-(trifluoromethyl)phenyl] 4-methylbenzenesulfonate

C14H11F3O3S — CID 11197854

IUPAC[4-(trifluoromethyl)phenyl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)Oc2ccc(C(F)(F)F)cc2)cc1
InChIInChI=1S/C14H11F3O3S/c1-10-2-8-13(9-3-10)21(18,19)20-12-6-4-11(5-7-12)14(15,16)17/h2-9H,1H3
InChIKeyRWSSHLZCTGTMOT-UHFFFAOYSA-N
MW316.30 g/mol
LogP3.78
Rot. Bonds3

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

[4-(trifluoromethyl)phenyl] 4-methylbenzenesulfonate (PubChem CID 11197854) has the molecular formula C14H11F3O3S and a molecular weight of 316.30 g/mol. Its IUPAC name is [4-(trifluoromethyl)phenyl] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[4-(trifluoromethyl)phenyl] 4-methylbenzenesulfonate
PubChem CID11197854
Molecular FormulaC14H11F3O3S
Molecular Weight316.30 g/mol
Exact Mass316.04
IUPAC Name[4-(trifluoromethyl)phenyl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)Oc2ccc(C(F)(F)F)cc2)cc1
InChIInChI=1S/C14H11F3O3S/c1-10-2-8-13(9-3-10)21(18,19)20-12-6-4-11(5-7-12)14(15,16)17/h2-9H,1H3
InChIKeyRWSSHLZCTGTMOT-UHFFFAOYSA-N
XLogP3.78
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.30
LogP ≤ 53.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 [4-(trifluoromethyl)phenyl] 4-methylbenzenesulfonate?
The IUPAC name of [4-(trifluoromethyl)phenyl] 4-methylbenzenesulfonate (CID 11197854) is [4-(trifluoromethyl)phenyl] 4-methylbenzenesulfonate.
What is the SMILES notation for [4-(trifluoromethyl)phenyl] 4-methylbenzenesulfonate?
The canonical SMILES for [4-(trifluoromethyl)phenyl] 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)Oc2ccc(C(F)(F)F)cc2)cc1.
What is the InChIKey of [4-(trifluoromethyl)phenyl] 4-methylbenzenesulfonate?
The InChIKey is RWSSHLZCTGTMOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11F3O3S/c1-10-2-8-13(9-3-10)21(18,19)20-12-6-4-11(5-7-12)14(15,16)17/h2-9H,1H3.
What are the key properties of [4-(trifluoromethyl)phenyl] 4-methylbenzenesulfonate?
[4-(trifluoromethyl)phenyl] 4-methylbenzenesulfonate has a molecular weight of 316.30 g/mol, XLogP of 3.78, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(trifluoromethyl)phenyl] 4-methylbenzenesulfonate is sourced from PubChem (CID 11197854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).