(4,4,4-trifluoro-3-oxobutyl) 4-methylbenzenesulfonate

C11H11F3O4S — CID 10108587

IUPAC(4,4,4-trifluoro-3-oxobutyl) 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCCC(=O)C(F)(F)F)cc1
InChIInChI=1S/C11H11F3O4S/c1-8-2-4-9(5-3-8)19(16,17)18-7-6-10(15)11(12,13)14/h2-5H,6-7H2,1H3
InChIKeyZUERAKHISVDXGW-UHFFFAOYSA-N
MW296.27 g/mol
LogP2.22
Rot. Bonds5

About (4,4,4-trifluoro-3-oxobutyl) 4-methylbenzenesulfonate

(4,4,4-trifluoro-3-oxobutyl) 4-methylbenzenesulfonate (PubChem CID 10108587) has the molecular formula C11H11F3O4S and a molecular weight of 296.27 g/mol. Its IUPAC name is (4,4,4-trifluoro-3-oxobutyl) 4-methylbenzenesulfonate.

Molecular Properties

Compound Name(4,4,4-trifluoro-3-oxobutyl) 4-methylbenzenesulfonate
PubChem CID10108587
Molecular FormulaC11H11F3O4S
Molecular Weight296.27 g/mol
Exact Mass296.03
IUPAC Name(4,4,4-trifluoro-3-oxobutyl) 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCCC(=O)C(F)(F)F)cc1
InChIInChI=1S/C11H11F3O4S/c1-8-2-4-9(5-3-8)19(16,17)18-7-6-10(15)11(12,13)14/h2-5H,6-7H2,1H3
InChIKeyZUERAKHISVDXGW-UHFFFAOYSA-N
XLogP2.22
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.27
LogP ≤ 52.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 (4,4,4-trifluoro-3-oxobutyl) 4-methylbenzenesulfonate?
The IUPAC name of (4,4,4-trifluoro-3-oxobutyl) 4-methylbenzenesulfonate (CID 10108587) is (4,4,4-trifluoro-3-oxobutyl) 4-methylbenzenesulfonate.
What is the SMILES notation for (4,4,4-trifluoro-3-oxobutyl) 4-methylbenzenesulfonate?
The canonical SMILES for (4,4,4-trifluoro-3-oxobutyl) 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)OCCC(=O)C(F)(F)F)cc1.
What is the InChIKey of (4,4,4-trifluoro-3-oxobutyl) 4-methylbenzenesulfonate?
The InChIKey is ZUERAKHISVDXGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11F3O4S/c1-8-2-4-9(5-3-8)19(16,17)18-7-6-10(15)11(12,13)14/h2-5H,6-7H2,1H3.
What are the key properties of (4,4,4-trifluoro-3-oxobutyl) 4-methylbenzenesulfonate?
(4,4,4-trifluoro-3-oxobutyl) 4-methylbenzenesulfonate has a molecular weight of 296.27 g/mol, XLogP of 2.22, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4,4,4-trifluoro-3-oxobutyl) 4-methylbenzenesulfonate is sourced from PubChem (CID 10108587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).