(1,1,1-trifluoro-2-phenylpropan-2-yl) 4-methylbenzenesulfonate

C16H15F3O3S — CID 19700284

IUPAC(1,1,1-trifluoro-2-phenylpropan-2-yl) 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OC(C)(c2ccccc2)C(F)(F)F)cc1
InChIInChI=1S/C16H15F3O3S/c1-12-8-10-14(11-9-12)23(20,21)22-15(2,16(17,18)19)13-6-4-3-5-7-13/h3-11H,1-2H3
InChIKeyPGSXHLFUSVJCEL-UHFFFAOYSA-N
MW344.35 g/mol
LogP4.18
Rot. Bonds4

About (1,1,1-trifluoro-2-phenylpropan-2-yl) 4-methylbenzenesulfonate

(1,1,1-trifluoro-2-phenylpropan-2-yl) 4-methylbenzenesulfonate (PubChem CID 19700284) has the molecular formula C16H15F3O3S and a molecular weight of 344.35 g/mol. Its IUPAC name is (1,1,1-trifluoro-2-phenylpropan-2-yl) 4-methylbenzenesulfonate.

Molecular Properties

Compound Name(1,1,1-trifluoro-2-phenylpropan-2-yl) 4-methylbenzenesulfonate
PubChem CID19700284
Molecular FormulaC16H15F3O3S
Molecular Weight344.35 g/mol
Exact Mass344.07
IUPAC Name(1,1,1-trifluoro-2-phenylpropan-2-yl) 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OC(C)(c2ccccc2)C(F)(F)F)cc1
InChIInChI=1S/C16H15F3O3S/c1-12-8-10-14(11-9-12)23(20,21)22-15(2,16(17,18)19)13-6-4-3-5-7-13/h3-11H,1-2H3
InChIKeyPGSXHLFUSVJCEL-UHFFFAOYSA-N
XLogP4.18
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.35
LogP ≤ 54.18
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

[2-(3-chloro-4-methylsulfanylphenyl)-1,1,1-trifluoropropan-2-yl] 4-methylbenzenesulfonate
CID 102436970
[cyano-(4-methylphenyl)sulfonyloxy-phenylmethyl] 4-methylbenzenesulfonate
CID 87354246
[2-(3-cyano-4-methoxyphenyl)-1,1,1-trifluoropropan-2-yl] 4-methylbenzenesulfonate
CID 102436973
[2-(2,3-dihydro-1-benzofuran-5-yl)-1,1,1-trifluoropropan-2-yl] 4-methylbenzenesulfonate
CID 102436964
1,1,1,2,3,3-hexafluoropropan-2-yl 4-methylbenzenesulfonate
CID 53406027
4-methyl-N-(1,1,1-trifluoro-2-phenylpropan-2-yl)benzenesulfonamide
CID 75458388
[1-(methylamino)-2-oxo-1-phenylethyl] 4-methylbenzenesulfonate
CID 174579551
CID 172832432
CID 172832432
ethyl 3,3-dimethyl-2-(4-methylphenyl)sulfonyloxy-2-phenylbutanoate
CID 141263651
2-phenylpropan-2-yl 2-methyl-2-(4-methylphenyl)sulfonyloxy-3-oxobutanoate
CID 139700681
2,3-dimethylbutan-2-yl 4-methylbenzenesulfonate
CID 139843459
2-anilinoethyl 4-methylbenzenesulfonate
CID 6366279

Frequently Asked Questions

What is the IUPAC name of (1,1,1-trifluoro-2-phenylpropan-2-yl) 4-methylbenzenesulfonate?
The IUPAC name of (1,1,1-trifluoro-2-phenylpropan-2-yl) 4-methylbenzenesulfonate (CID 19700284) is (1,1,1-trifluoro-2-phenylpropan-2-yl) 4-methylbenzenesulfonate.
What is the SMILES notation for (1,1,1-trifluoro-2-phenylpropan-2-yl) 4-methylbenzenesulfonate?
The canonical SMILES for (1,1,1-trifluoro-2-phenylpropan-2-yl) 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)OC(C)(c2ccccc2)C(F)(F)F)cc1.
What is the InChIKey of (1,1,1-trifluoro-2-phenylpropan-2-yl) 4-methylbenzenesulfonate?
The InChIKey is PGSXHLFUSVJCEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15F3O3S/c1-12-8-10-14(11-9-12)23(20,21)22-15(2,16(17,18)19)13-6-4-3-5-7-13/h3-11H,1-2H3.
What are the key properties of (1,1,1-trifluoro-2-phenylpropan-2-yl) 4-methylbenzenesulfonate?
(1,1,1-trifluoro-2-phenylpropan-2-yl) 4-methylbenzenesulfonate has a molecular weight of 344.35 g/mol, XLogP of 4.18, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1,1,1-trifluoro-2-phenylpropan-2-yl) 4-methylbenzenesulfonate is sourced from PubChem (CID 19700284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).