[3-(trifluoromethyl)phenyl] 4-methylbenzenesulfonate

C14H11F3O3S — CID 11243986

IUPAC[3-(trifluoromethyl)phenyl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)Oc2cccc(C(F)(F)F)c2)cc1
InChIInChI=1S/C14H11F3O3S/c1-10-5-7-13(8-6-10)21(18,19)20-12-4-2-3-11(9-12)14(15,16)17/h2-9H,1H3
InChIKeyXFUDGSNMVAVWEY-UHFFFAOYSA-N
MW316.30 g/mol
LogP3.78
Rot. Bonds3

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

[3-(trifluoromethyl)phenyl] 4-methylbenzenesulfonate (PubChem CID 11243986) has the molecular formula C14H11F3O3S and a molecular weight of 316.30 g/mol. Its IUPAC name is [3-(trifluoromethyl)phenyl] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[3-(trifluoromethyl)phenyl] 4-methylbenzenesulfonate
PubChem CID11243986
Molecular FormulaC14H11F3O3S
Molecular Weight316.30 g/mol
Exact Mass316.04
IUPAC Name[3-(trifluoromethyl)phenyl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)Oc2cccc(C(F)(F)F)c2)cc1
InChIInChI=1S/C14H11F3O3S/c1-10-5-7-13(8-6-10)21(18,19)20-12-4-2-3-11(9-12)14(15,16)17/h2-9H,1H3
InChIKeyXFUDGSNMVAVWEY-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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Related Compounds

1-fluorosulfonyloxy-3-(trifluoromethyl)benzene
CID 71651266
[3-(1-hydroxyethyl)phenyl] 4-methylbenzenesulfonate
CID 87296887
(3-ethylphenyl) 4-methylbenzenesulfonate
CID 18424481
(3-formylphenyl) 3-(trifluoromethyl)benzenesulfonate
CID 31481311
[3,5-bis(trifluoromethyl)phenyl] 4-ethylsulfonylbenzenesulfonate
CID 55908333
[3-(2-methylpropyl)phenyl] 4-methylbenzenesulfonate
CID 87697587
[3-(1-methoxyethyl)phenyl] 4-methylbenzenesulfonate
CID 87298184
(3-methylphenyl) 4-aminobenzenesulfonate
CID 86251881
[3-(trifluoromethyl)phenyl] 4-methoxy-2-nitrobenzenesulfonate
CID 31065601
[3-(trifluoromethyl)phenyl] 2-methoxy-4-nitrobenzenesulfonate
CID 39618541
[3-[[3-(benzenesulfonyloxy)phenyl]carbamoylamino]phenyl] 4-methylbenzenesulfonate
CID 142536597
(NZ)-4-methyl-N-[[3-(trifluoromethyl)phenyl]methylidene]benzenesulfonamide
CID 110518853

Frequently Asked Questions

What is the IUPAC name of [3-(trifluoromethyl)phenyl] 4-methylbenzenesulfonate?
The IUPAC name of [3-(trifluoromethyl)phenyl] 4-methylbenzenesulfonate (CID 11243986) is [3-(trifluoromethyl)phenyl] 4-methylbenzenesulfonate.
What is the SMILES notation for [3-(trifluoromethyl)phenyl] 4-methylbenzenesulfonate?
The canonical SMILES for [3-(trifluoromethyl)phenyl] 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)Oc2cccc(C(F)(F)F)c2)cc1.
What is the InChIKey of [3-(trifluoromethyl)phenyl] 4-methylbenzenesulfonate?
The InChIKey is XFUDGSNMVAVWEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11F3O3S/c1-10-5-7-13(8-6-10)21(18,19)20-12-4-2-3-11(9-12)14(15,16)17/h2-9H,1H3.
What are the key properties of [3-(trifluoromethyl)phenyl] 4-methylbenzenesulfonate?
[3-(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 [3-(trifluoromethyl)phenyl] 4-methylbenzenesulfonate is sourced from PubChem (CID 11243986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).