ethyl 2-(4-methylphenyl)sulfonyl-7-[3-(trifluoromethyl)phenyl]heptanoate

C23H27F3O4S — CID 23047902

IUPACethyl 2-(4-methylphenyl)sulfonyl-7-[3-(trifluoromethyl)phenyl]heptanoate
SMILESCCOC(=O)C(CCCCCc1cccc(C(F)(F)F)c1)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C23H27F3O4S/c1-3-30-22(27)21(31(28,29)20-14-12-17(2)13-15-20)11-6-4-5-8-18-9-7-10-19(16-18)23(24,25)26/h7,9-10,12-16,21H,3-6,8,11H2,1-2H3
InChIKeyFLNXBZFHYQMVIJ-UHFFFAOYSA-N
MW456.53 g/mol
LogP5.52
Rot. Bonds10

About ethyl 2-(4-methylphenyl)sulfonyl-7-[3-(trifluoromethyl)phenyl]heptanoate

ethyl 2-(4-methylphenyl)sulfonyl-7-[3-(trifluoromethyl)phenyl]heptanoate (PubChem CID 23047902) has the molecular formula C23H27F3O4S and a molecular weight of 456.53 g/mol. Its IUPAC name is ethyl 2-(4-methylphenyl)sulfonyl-7-[3-(trifluoromethyl)phenyl]heptanoate.

Molecular Properties

Compound Nameethyl 2-(4-methylphenyl)sulfonyl-7-[3-(trifluoromethyl)phenyl]heptanoate
PubChem CID23047902
Molecular FormulaC23H27F3O4S
Molecular Weight456.53 g/mol
Exact Mass456.16
IUPAC Nameethyl 2-(4-methylphenyl)sulfonyl-7-[3-(trifluoromethyl)phenyl]heptanoate
SMILESCCOC(=O)C(CCCCCc1cccc(C(F)(F)F)c1)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C23H27F3O4S/c1-3-30-22(27)21(31(28,29)20-14-12-17(2)13-15-20)11-6-4-5-8-18-9-7-10-19(16-18)23(24,25)26/h7,9-10,12-16,21H,3-6,8,11H2,1-2H3
InChIKeyFLNXBZFHYQMVIJ-UHFFFAOYSA-N
XLogP5.52
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.53
LogP ≤ 55.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(4-methylphenyl)sulfonyl-7-[3-(trifluoromethyl)phenyl]heptanoate?
The IUPAC name of ethyl 2-(4-methylphenyl)sulfonyl-7-[3-(trifluoromethyl)phenyl]heptanoate (CID 23047902) is ethyl 2-(4-methylphenyl)sulfonyl-7-[3-(trifluoromethyl)phenyl]heptanoate.
What is the SMILES notation for ethyl 2-(4-methylphenyl)sulfonyl-7-[3-(trifluoromethyl)phenyl]heptanoate?
The canonical SMILES for ethyl 2-(4-methylphenyl)sulfonyl-7-[3-(trifluoromethyl)phenyl]heptanoate is CCOC(=O)C(CCCCCc1cccc(C(F)(F)F)c1)S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of ethyl 2-(4-methylphenyl)sulfonyl-7-[3-(trifluoromethyl)phenyl]heptanoate?
The InChIKey is FLNXBZFHYQMVIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27F3O4S/c1-3-30-22(27)21(31(28,29)20-14-12-17(2)13-15-20)11-6-4-5-8-18-9-7-10-19(16-18)23(24,25)26/h7,9-10,12-16,21H,3-6,8,11H2,1-2H3.
What are the key properties of ethyl 2-(4-methylphenyl)sulfonyl-7-[3-(trifluoromethyl)phenyl]heptanoate?
ethyl 2-(4-methylphenyl)sulfonyl-7-[3-(trifluoromethyl)phenyl]heptanoate has a molecular weight of 456.53 g/mol, XLogP of 5.52, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(4-methylphenyl)sulfonyl-7-[3-(trifluoromethyl)phenyl]heptanoate is sourced from PubChem (CID 23047902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).