(5,5,5-trifluoro-4-oxopentyl) 4-methylbenzenesulfonate

C12H13F3O4S — CID 138965856

IUPAC(5,5,5-trifluoro-4-oxopentyl) 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCCCC(=O)C(F)(F)F)cc1
InChIInChI=1S/C12H13F3O4S/c1-9-4-6-10(7-5-9)20(17,18)19-8-2-3-11(16)12(13,14)15/h4-7H,2-3,8H2,1H3
InChIKeyFFDABUOYDCYBOE-UHFFFAOYSA-N
MW310.29 g/mol
LogP2.61
Rot. Bonds6

About (5,5,5-trifluoro-4-oxopentyl) 4-methylbenzenesulfonate

(5,5,5-trifluoro-4-oxopentyl) 4-methylbenzenesulfonate (PubChem CID 138965856) has the molecular formula C12H13F3O4S and a molecular weight of 310.29 g/mol. Its IUPAC name is (5,5,5-trifluoro-4-oxopentyl) 4-methylbenzenesulfonate.

Molecular Properties

Compound Name(5,5,5-trifluoro-4-oxopentyl) 4-methylbenzenesulfonate
PubChem CID138965856
Molecular FormulaC12H13F3O4S
Molecular Weight310.29 g/mol
Exact Mass310.05
IUPAC Name(5,5,5-trifluoro-4-oxopentyl) 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCCCC(=O)C(F)(F)F)cc1
InChIInChI=1S/C12H13F3O4S/c1-9-4-6-10(7-5-9)20(17,18)19-8-2-3-11(16)12(13,14)15/h4-7H,2-3,8H2,1H3
InChIKeyFFDABUOYDCYBOE-UHFFFAOYSA-N
XLogP2.61
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.29
LogP ≤ 52.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (5,5,5-trifluoro-4-oxopentyl) 4-methylbenzenesulfonate?
The IUPAC name of (5,5,5-trifluoro-4-oxopentyl) 4-methylbenzenesulfonate (CID 138965856) is (5,5,5-trifluoro-4-oxopentyl) 4-methylbenzenesulfonate.
What is the SMILES notation for (5,5,5-trifluoro-4-oxopentyl) 4-methylbenzenesulfonate?
The canonical SMILES for (5,5,5-trifluoro-4-oxopentyl) 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)OCCCC(=O)C(F)(F)F)cc1.
What is the InChIKey of (5,5,5-trifluoro-4-oxopentyl) 4-methylbenzenesulfonate?
The InChIKey is FFDABUOYDCYBOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F3O4S/c1-9-4-6-10(7-5-9)20(17,18)19-8-2-3-11(16)12(13,14)15/h4-7H,2-3,8H2,1H3.
What are the key properties of (5,5,5-trifluoro-4-oxopentyl) 4-methylbenzenesulfonate?
(5,5,5-trifluoro-4-oxopentyl) 4-methylbenzenesulfonate has a molecular weight of 310.29 g/mol, XLogP of 2.61, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5,5,5-trifluoro-4-oxopentyl) 4-methylbenzenesulfonate is sourced from PubChem (CID 138965856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).