(1,1,1-trifluoro-3-phenylpropan-2-yl) 3,5-bis(trifluoromethyl)benzenesulfonate

C17H11F9O3S — CID 2740451

IUPAC(1,1,1-trifluoro-3-phenylpropan-2-yl) 3,5-bis(trifluoromethyl)benzenesulfonate
SMILESO=S(=O)(OC(Cc1ccccc1)C(F)(F)F)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C17H11F9O3S/c18-15(19,20)11-7-12(16(21,22)23)9-13(8-11)30(27,28)29-14(17(24,25)26)6-10-4-2-1-3-5-10/h1-5,7-9,14H,6H2
InChIKeyASEZETTZNHLXKR-UHFFFAOYSA-N
MW466.32 g/mol
LogP5.60
Rot. Bonds5

About (1,1,1-trifluoro-3-phenylpropan-2-yl) 3,5-bis(trifluoromethyl)benzenesulfonate

(1,1,1-trifluoro-3-phenylpropan-2-yl) 3,5-bis(trifluoromethyl)benzenesulfonate (PubChem CID 2740451) has the molecular formula C17H11F9O3S and a molecular weight of 466.32 g/mol. Its IUPAC name is (1,1,1-trifluoro-3-phenylpropan-2-yl) 3,5-bis(trifluoromethyl)benzenesulfonate.

Molecular Properties

Compound Name(1,1,1-trifluoro-3-phenylpropan-2-yl) 3,5-bis(trifluoromethyl)benzenesulfonate
PubChem CID2740451
Molecular FormulaC17H11F9O3S
Molecular Weight466.32 g/mol
Exact Mass466.03
IUPAC Name(1,1,1-trifluoro-3-phenylpropan-2-yl) 3,5-bis(trifluoromethyl)benzenesulfonate
SMILESO=S(=O)(OC(Cc1ccccc1)C(F)(F)F)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C17H11F9O3S/c18-15(19,20)11-7-12(16(21,22)23)9-13(8-11)30(27,28)29-14(17(24,25)26)6-10-4-2-1-3-5-10/h1-5,7-9,14H,6H2
InChIKeyASEZETTZNHLXKR-UHFFFAOYSA-N
XLogP5.60
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.32
LogP ≤ 55.60
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 (1,1,1-trifluoro-3-phenylpropan-2-yl) 3,5-bis(trifluoromethyl)benzenesulfonate?
The IUPAC name of (1,1,1-trifluoro-3-phenylpropan-2-yl) 3,5-bis(trifluoromethyl)benzenesulfonate (CID 2740451) is (1,1,1-trifluoro-3-phenylpropan-2-yl) 3,5-bis(trifluoromethyl)benzenesulfonate.
What is the SMILES notation for (1,1,1-trifluoro-3-phenylpropan-2-yl) 3,5-bis(trifluoromethyl)benzenesulfonate?
The canonical SMILES for (1,1,1-trifluoro-3-phenylpropan-2-yl) 3,5-bis(trifluoromethyl)benzenesulfonate is O=S(=O)(OC(Cc1ccccc1)C(F)(F)F)c1cc(C(F)(F)F)cc(C(F)(F)F)c1.
What is the InChIKey of (1,1,1-trifluoro-3-phenylpropan-2-yl) 3,5-bis(trifluoromethyl)benzenesulfonate?
The InChIKey is ASEZETTZNHLXKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11F9O3S/c18-15(19,20)11-7-12(16(21,22)23)9-13(8-11)30(27,28)29-14(17(24,25)26)6-10-4-2-1-3-5-10/h1-5,7-9,14H,6H2.
What are the key properties of (1,1,1-trifluoro-3-phenylpropan-2-yl) 3,5-bis(trifluoromethyl)benzenesulfonate?
(1,1,1-trifluoro-3-phenylpropan-2-yl) 3,5-bis(trifluoromethyl)benzenesulfonate has a molecular weight of 466.32 g/mol, XLogP of 5.60, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1,1,1-trifluoro-3-phenylpropan-2-yl) 3,5-bis(trifluoromethyl)benzenesulfonate is sourced from PubChem (CID 2740451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).