[2-oxo-2-[4-(trifluoromethyl)phenyl]ethyl] 4-methylbenzenesulfonate

C16H13F3O4S — CID 139248913

IUPAC[2-oxo-2-[4-(trifluoromethyl)phenyl]ethyl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCC(=O)c2ccc(C(F)(F)F)cc2)cc1
InChIInChI=1S/C16H13F3O4S/c1-11-2-8-14(9-3-11)24(21,22)23-10-15(20)12-4-6-13(7-5-12)16(17,18)19/h2-9H,10H2,1H3
InChIKeyKCIWHGVETHNRFH-UHFFFAOYSA-N
MW358.34 g/mol
LogP3.60
Rot. Bonds5

About [2-oxo-2-[4-(trifluoromethyl)phenyl]ethyl] 4-methylbenzenesulfonate

[2-oxo-2-[4-(trifluoromethyl)phenyl]ethyl] 4-methylbenzenesulfonate (PubChem CID 139248913) has the molecular formula C16H13F3O4S and a molecular weight of 358.34 g/mol. Its IUPAC name is [2-oxo-2-[4-(trifluoromethyl)phenyl]ethyl] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[2-oxo-2-[4-(trifluoromethyl)phenyl]ethyl] 4-methylbenzenesulfonate
PubChem CID139248913
Molecular FormulaC16H13F3O4S
Molecular Weight358.34 g/mol
Exact Mass358.05
IUPAC Name[2-oxo-2-[4-(trifluoromethyl)phenyl]ethyl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCC(=O)c2ccc(C(F)(F)F)cc2)cc1
InChIInChI=1S/C16H13F3O4S/c1-11-2-8-14(9-3-11)24(21,22)23-10-15(20)12-4-6-13(7-5-12)16(17,18)19/h2-9H,10H2,1H3
InChIKeyKCIWHGVETHNRFH-UHFFFAOYSA-N
XLogP3.60
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.34
LogP ≤ 53.60
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 [2-oxo-2-[4-(trifluoromethyl)phenyl]ethyl] 4-methylbenzenesulfonate?
The IUPAC name of [2-oxo-2-[4-(trifluoromethyl)phenyl]ethyl] 4-methylbenzenesulfonate (CID 139248913) is [2-oxo-2-[4-(trifluoromethyl)phenyl]ethyl] 4-methylbenzenesulfonate.
What is the SMILES notation for [2-oxo-2-[4-(trifluoromethyl)phenyl]ethyl] 4-methylbenzenesulfonate?
The canonical SMILES for [2-oxo-2-[4-(trifluoromethyl)phenyl]ethyl] 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)OCC(=O)c2ccc(C(F)(F)F)cc2)cc1.
What is the InChIKey of [2-oxo-2-[4-(trifluoromethyl)phenyl]ethyl] 4-methylbenzenesulfonate?
The InChIKey is KCIWHGVETHNRFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13F3O4S/c1-11-2-8-14(9-3-11)24(21,22)23-10-15(20)12-4-6-13(7-5-12)16(17,18)19/h2-9H,10H2,1H3.
What are the key properties of [2-oxo-2-[4-(trifluoromethyl)phenyl]ethyl] 4-methylbenzenesulfonate?
[2-oxo-2-[4-(trifluoromethyl)phenyl]ethyl] 4-methylbenzenesulfonate has a molecular weight of 358.34 g/mol, XLogP of 3.60, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-[4-(trifluoromethyl)phenyl]ethyl] 4-methylbenzenesulfonate is sourced from PubChem (CID 139248913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).