[2,2,2-trifluoro-1-(4-phenylphenyl)ethyl] 4-methylbenzenesulfonate

C21H17F3O3S — CID 164666702

IUPAC[2,2,2-trifluoro-1-(4-phenylphenyl)ethyl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OC(c2ccc(-c3ccccc3)cc2)C(F)(F)F)cc1
InChIInChI=1S/C21H17F3O3S/c1-15-7-13-19(14-8-15)28(25,26)27-20(21(22,23)24)18-11-9-17(10-12-18)16-5-3-2-4-6-16/h2-14,20H,1H3
InChIKeyMAUSITRSUMRIBD-UHFFFAOYSA-N
MW406.43 g/mol
LogP5.67
Rot. Bonds5

About [2,2,2-trifluoro-1-(4-phenylphenyl)ethyl] 4-methylbenzenesulfonate

[2,2,2-trifluoro-1-(4-phenylphenyl)ethyl] 4-methylbenzenesulfonate (PubChem CID 164666702) has the molecular formula C21H17F3O3S and a molecular weight of 406.43 g/mol. Its IUPAC name is [2,2,2-trifluoro-1-(4-phenylphenyl)ethyl] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[2,2,2-trifluoro-1-(4-phenylphenyl)ethyl] 4-methylbenzenesulfonate
PubChem CID164666702
Molecular FormulaC21H17F3O3S
Molecular Weight406.43 g/mol
Exact Mass406.09
IUPAC Name[2,2,2-trifluoro-1-(4-phenylphenyl)ethyl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OC(c2ccc(-c3ccccc3)cc2)C(F)(F)F)cc1
InChIInChI=1S/C21H17F3O3S/c1-15-7-13-19(14-8-15)28(25,26)27-20(21(22,23)24)18-11-9-17(10-12-18)16-5-3-2-4-6-16/h2-14,20H,1H3
InChIKeyMAUSITRSUMRIBD-UHFFFAOYSA-N
XLogP5.67
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.43
LogP ≤ 55.67
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 [2,2,2-trifluoro-1-(4-phenylphenyl)ethyl] 4-methylbenzenesulfonate?
The IUPAC name of [2,2,2-trifluoro-1-(4-phenylphenyl)ethyl] 4-methylbenzenesulfonate (CID 164666702) is [2,2,2-trifluoro-1-(4-phenylphenyl)ethyl] 4-methylbenzenesulfonate.
What is the SMILES notation for [2,2,2-trifluoro-1-(4-phenylphenyl)ethyl] 4-methylbenzenesulfonate?
The canonical SMILES for [2,2,2-trifluoro-1-(4-phenylphenyl)ethyl] 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)OC(c2ccc(-c3ccccc3)cc2)C(F)(F)F)cc1.
What is the InChIKey of [2,2,2-trifluoro-1-(4-phenylphenyl)ethyl] 4-methylbenzenesulfonate?
The InChIKey is MAUSITRSUMRIBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17F3O3S/c1-15-7-13-19(14-8-15)28(25,26)27-20(21(22,23)24)18-11-9-17(10-12-18)16-5-3-2-4-6-16/h2-14,20H,1H3.
What are the key properties of [2,2,2-trifluoro-1-(4-phenylphenyl)ethyl] 4-methylbenzenesulfonate?
[2,2,2-trifluoro-1-(4-phenylphenyl)ethyl] 4-methylbenzenesulfonate has a molecular weight of 406.43 g/mol, XLogP of 5.67, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2,2,2-trifluoro-1-(4-phenylphenyl)ethyl] 4-methylbenzenesulfonate is sourced from PubChem (CID 164666702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).