(4,4,4-trifluoro-3,3-dihydroxy-1-oxo-1-phenylbutan-2-yl) 4-methylbenzenesulfonate

C17H15F3O6S — CID 14972198

IUPAC(4,4,4-trifluoro-3,3-dihydroxy-1-oxo-1-phenylbutan-2-yl) 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OC(C(=O)c2ccccc2)C(O)(O)C(F)(F)F)cc1
InChIInChI=1S/C17H15F3O6S/c1-11-7-9-13(10-8-11)27(24,25)26-15(16(22,23)17(18,19)20)14(21)12-5-3-2-4-6-12/h2-10,15,22-23H,1H3
InChIKeyUWAZFKXWVRAQJJ-UHFFFAOYSA-N
MW404.36 g/mol
LogP2.20
Rot. Bonds6

About (4,4,4-trifluoro-3,3-dihydroxy-1-oxo-1-phenylbutan-2-yl) 4-methylbenzenesulfonate

(4,4,4-trifluoro-3,3-dihydroxy-1-oxo-1-phenylbutan-2-yl) 4-methylbenzenesulfonate (PubChem CID 14972198) has the molecular formula C17H15F3O6S and a molecular weight of 404.36 g/mol. Its IUPAC name is (4,4,4-trifluoro-3,3-dihydroxy-1-oxo-1-phenylbutan-2-yl) 4-methylbenzenesulfonate.

Molecular Properties

Compound Name(4,4,4-trifluoro-3,3-dihydroxy-1-oxo-1-phenylbutan-2-yl) 4-methylbenzenesulfonate
PubChem CID14972198
Molecular FormulaC17H15F3O6S
Molecular Weight404.36 g/mol
Exact Mass404.05
IUPAC Name(4,4,4-trifluoro-3,3-dihydroxy-1-oxo-1-phenylbutan-2-yl) 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OC(C(=O)c2ccccc2)C(O)(O)C(F)(F)F)cc1
InChIInChI=1S/C17H15F3O6S/c1-11-7-9-13(10-8-11)27(24,25)26-15(16(22,23)17(18,19)20)14(21)12-5-3-2-4-6-12/h2-10,15,22-23H,1H3
InChIKeyUWAZFKXWVRAQJJ-UHFFFAOYSA-N
XLogP2.20
TPSA100.90 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.36
LogP ≤ 52.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4,4,4-trifluoro-3,3-dihydroxy-1-oxo-1-phenylbutan-2-yl) 4-methylbenzenesulfonate?
The IUPAC name of (4,4,4-trifluoro-3,3-dihydroxy-1-oxo-1-phenylbutan-2-yl) 4-methylbenzenesulfonate (CID 14972198) is (4,4,4-trifluoro-3,3-dihydroxy-1-oxo-1-phenylbutan-2-yl) 4-methylbenzenesulfonate.
What is the SMILES notation for (4,4,4-trifluoro-3,3-dihydroxy-1-oxo-1-phenylbutan-2-yl) 4-methylbenzenesulfonate?
The canonical SMILES for (4,4,4-trifluoro-3,3-dihydroxy-1-oxo-1-phenylbutan-2-yl) 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)OC(C(=O)c2ccccc2)C(O)(O)C(F)(F)F)cc1.
What is the InChIKey of (4,4,4-trifluoro-3,3-dihydroxy-1-oxo-1-phenylbutan-2-yl) 4-methylbenzenesulfonate?
The InChIKey is UWAZFKXWVRAQJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15F3O6S/c1-11-7-9-13(10-8-11)27(24,25)26-15(16(22,23)17(18,19)20)14(21)12-5-3-2-4-6-12/h2-10,15,22-23H,1H3.
What are the key properties of (4,4,4-trifluoro-3,3-dihydroxy-1-oxo-1-phenylbutan-2-yl) 4-methylbenzenesulfonate?
(4,4,4-trifluoro-3,3-dihydroxy-1-oxo-1-phenylbutan-2-yl) 4-methylbenzenesulfonate has a molecular weight of 404.36 g/mol, XLogP of 2.20, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4,4,4-trifluoro-3,3-dihydroxy-1-oxo-1-phenylbutan-2-yl) 4-methylbenzenesulfonate is sourced from PubChem (CID 14972198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).