[3,5-bis(trifluoromethyl)phenyl] 4-methylbenzenesulfonate

C15H10F6O3S — CID 76764658

IUPAC[3,5-bis(trifluoromethyl)phenyl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)Oc2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc1
InChIInChI=1S/C15H10F6O3S/c1-9-2-4-13(5-3-9)25(22,23)24-12-7-10(14(16,17)18)6-11(8-12)15(19,20)21/h2-8H,1H3
InChIKeyXFWYHTAAZQRDCN-UHFFFAOYSA-N
MW384.30 g/mol
LogP4.80
Rot. Bonds3

About [3,5-bis(trifluoromethyl)phenyl] 4-methylbenzenesulfonate

[3,5-bis(trifluoromethyl)phenyl] 4-methylbenzenesulfonate (PubChem CID 76764658) has the molecular formula C15H10F6O3S and a molecular weight of 384.30 g/mol. Its IUPAC name is [3,5-bis(trifluoromethyl)phenyl] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[3,5-bis(trifluoromethyl)phenyl] 4-methylbenzenesulfonate
PubChem CID76764658
Molecular FormulaC15H10F6O3S
Molecular Weight384.30 g/mol
Exact Mass384.03
IUPAC Name[3,5-bis(trifluoromethyl)phenyl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)Oc2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc1
InChIInChI=1S/C15H10F6O3S/c1-9-2-4-13(5-3-9)25(22,23)24-12-7-10(14(16,17)18)6-11(8-12)15(19,20)21/h2-8H,1H3
InChIKeyXFWYHTAAZQRDCN-UHFFFAOYSA-N
XLogP4.80
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.30
LogP ≤ 54.80
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

Phenyl p-toluenesulfonate
CID 223146
2,5-Dimethylphenyl 4-methylbenzenesulfonate
CID 286891
4-Methylphenyl 4-methylbenzene-1-sulfonate
CID 347570
Phenyl 2,4,6-trimethylbenzenesulfonate
CID 230708
3-Methylphenyl 4-methylbenzene-1-sulfonate
CID 347813
3-Methylphenyl benzenesulfonate
CID 347808
2,3,4,5,6-Pentafluorophenyl 4-methylbenzenesulfonate
CID 639958
p-Toluenesulfonic acid 4-(trifluoromethyl)phenyl ester
CID 11197854
2-Fluorophenyl 4-methylbenzenesulfonate
CID 12535076
4-Fluorophenyl 4-methylbenzene-1-sulfonate
CID 12772762
3-Fluorophenyl 4-methylbenzene-1-sulfonate
CID 24420340
o-Tolyl p-toluenesulfonate
CID 222524

Frequently Asked Questions

What is the IUPAC name of [3,5-bis(trifluoromethyl)phenyl] 4-methylbenzenesulfonate?
The IUPAC name of [3,5-bis(trifluoromethyl)phenyl] 4-methylbenzenesulfonate (CID 76764658) is [3,5-bis(trifluoromethyl)phenyl] 4-methylbenzenesulfonate.
What is the SMILES notation for [3,5-bis(trifluoromethyl)phenyl] 4-methylbenzenesulfonate?
The canonical SMILES for [3,5-bis(trifluoromethyl)phenyl] 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)Oc2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc1.
What is the InChIKey of [3,5-bis(trifluoromethyl)phenyl] 4-methylbenzenesulfonate?
The InChIKey is XFWYHTAAZQRDCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10F6O3S/c1-9-2-4-13(5-3-9)25(22,23)24-12-7-10(14(16,17)18)6-11(8-12)15(19,20)21/h2-8H,1H3.
What are the key properties of [3,5-bis(trifluoromethyl)phenyl] 4-methylbenzenesulfonate?
[3,5-bis(trifluoromethyl)phenyl] 4-methylbenzenesulfonate has a molecular weight of 384.30 g/mol, XLogP of 4.80, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3,5-bis(trifluoromethyl)phenyl] 4-methylbenzenesulfonate is sourced from PubChem (CID 76764658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).