3,5-Bis(trifluoromethyl)phenyl 4-methylbenzene-1-sulfonate

C15H10F6O3S — CID 76764658

IUPAC[3,5-bis(trifluoromethyl)phenyl] 4-methylbenzenesulfonate
SMILESCC1=CC=C(C=C1)S(=O)(=O)OC2=CC(=CC(=C2)C(F)(F)F)C(F)(F)F
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
LogP5.20
Rot. Bonds3

About 3,5-Bis(trifluoromethyl)phenyl 4-methylbenzene-1-sulfonate

3,5-Bis(trifluoromethyl)phenyl 4-methylbenzene-1-sulfonate (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 Name3,5-Bis(trifluoromethyl)phenyl 4-methylbenzene-1-sulfonate
PubChem CID76764658
Molecular FormulaC15H10F6O3S
Molecular Weight384.30 g/mol
Exact Mass384.03
IUPAC Name[3,5-bis(trifluoromethyl)phenyl] 4-methylbenzenesulfonate
SMILESCC1=CC=C(C=C1)S(=O)(=O)OC2=CC(=CC(=C2)C(F)(F)F)C(F)(F)F
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
XLogP5.20
TPSA51.80 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms25
Complexity521

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500384.30
LogP ≤ 55.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

CID 223146
CID 223146
CID 286891
CID 286891
CID 347570
CID 347570
CID 230708
CID 230708
CID 347813
CID 347813
CID 347808
CID 347808
CID 639958
CID 639958
CID 11197854
CID 11197854
CID 12535076
CID 12535076
CID 12772762
CID 12772762
CID 24420340
CID 24420340
CID 222524
CID 222524

Frequently Asked Questions

What is the IUPAC name of 3,5-Bis(trifluoromethyl)phenyl 4-methylbenzene-1-sulfonate?
The IUPAC name of 3,5-Bis(trifluoromethyl)phenyl 4-methylbenzene-1-sulfonate (CID 76764658) is [3,5-bis(trifluoromethyl)phenyl] 4-methylbenzenesulfonate.
What is the SMILES notation for 3,5-Bis(trifluoromethyl)phenyl 4-methylbenzene-1-sulfonate?
The canonical SMILES for 3,5-Bis(trifluoromethyl)phenyl 4-methylbenzene-1-sulfonate is CC1=CC=C(C=C1)S(=O)(=O)OC2=CC(=CC(=C2)C(F)(F)F)C(F)(F)F.
What is the InChIKey of 3,5-Bis(trifluoromethyl)phenyl 4-methylbenzene-1-sulfonate?
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-methylbenzene-1-sulfonate?
3,5-Bis(trifluoromethyl)phenyl 4-methylbenzene-1-sulfonate has a molecular weight of 384.30 g/mol, XLogP of 5.20, 3 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-Bis(trifluoromethyl)phenyl 4-methylbenzene-1-sulfonate is sourced from PubChem (CID 76764658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).