[(2S,3R)-1,1,1-trifluoro-6-methyl-3-(4-methylphenyl)sulfinylhept-5-en-2-yl] benzoate

C22H23F3O3S — CID 23243906

IUPAC[(2S,3R)-1,1,1-trifluoro-6-methyl-3-(4-methylphenyl)sulfinylhept-5-en-2-yl] benzoate
SMILESCC(C)=CC[C@H]([C@@H](OC(=O)c1ccccc1)C(F)(F)F)S(=O)c1ccc(C)cc1
InChIInChI=1S/C22H23F3O3S/c1-15(2)9-14-19(29(27)18-12-10-16(3)11-13-18)20(22(23,24)25)28-21(26)17-7-5-4-6-8-17/h4-13,19-20H,14H2,1-3H3/t19-,20-,29?/m1/s1
InChIKeyCRMCUHFZSLFOJP-MZLOAMTASA-N
MW424.48 g/mol
LogP5.62
Rot. Bonds7

About [(2S,3R)-1,1,1-trifluoro-6-methyl-3-(4-methylphenyl)sulfinylhept-5-en-2-yl] benzoate

[(2S,3R)-1,1,1-trifluoro-6-methyl-3-(4-methylphenyl)sulfinylhept-5-en-2-yl] benzoate (PubChem CID 23243906) has the molecular formula C22H23F3O3S and a molecular weight of 424.48 g/mol. Its IUPAC name is [(2S,3R)-1,1,1-trifluoro-6-methyl-3-(4-methylphenyl)sulfinylhept-5-en-2-yl] benzoate.

Molecular Properties

Compound Name[(2S,3R)-1,1,1-trifluoro-6-methyl-3-(4-methylphenyl)sulfinylhept-5-en-2-yl] benzoate
PubChem CID23243906
Molecular FormulaC22H23F3O3S
Molecular Weight424.48 g/mol
Exact Mass424.13
IUPAC Name[(2S,3R)-1,1,1-trifluoro-6-methyl-3-(4-methylphenyl)sulfinylhept-5-en-2-yl] benzoate
SMILESCC(C)=CC[C@H]([C@@H](OC(=O)c1ccccc1)C(F)(F)F)S(=O)c1ccc(C)cc1
InChIInChI=1S/C22H23F3O3S/c1-15(2)9-14-19(29(27)18-12-10-16(3)11-13-18)20(22(23,24)25)28-21(26)17-7-5-4-6-8-17/h4-13,19-20H,14H2,1-3H3/t19-,20-,29?/m1/s1
InChIKeyCRMCUHFZSLFOJP-MZLOAMTASA-N
XLogP5.62
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.48
LogP ≤ 55.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(2S,3R)-1,1,1-trifluoro-6-methyl-3-(4-methylphenyl)sulfinylhept-5-en-2-yl] benzoate?
The IUPAC name of [(2S,3R)-1,1,1-trifluoro-6-methyl-3-(4-methylphenyl)sulfinylhept-5-en-2-yl] benzoate (CID 23243906) is [(2S,3R)-1,1,1-trifluoro-6-methyl-3-(4-methylphenyl)sulfinylhept-5-en-2-yl] benzoate.
What is the SMILES notation for [(2S,3R)-1,1,1-trifluoro-6-methyl-3-(4-methylphenyl)sulfinylhept-5-en-2-yl] benzoate?
The canonical SMILES for [(2S,3R)-1,1,1-trifluoro-6-methyl-3-(4-methylphenyl)sulfinylhept-5-en-2-yl] benzoate is CC(C)=CC[C@H]([C@@H](OC(=O)c1ccccc1)C(F)(F)F)S(=O)c1ccc(C)cc1.
What is the InChIKey of [(2S,3R)-1,1,1-trifluoro-6-methyl-3-(4-methylphenyl)sulfinylhept-5-en-2-yl] benzoate?
The InChIKey is CRMCUHFZSLFOJP-MZLOAMTASA-N. The full InChI is InChI=1S/C22H23F3O3S/c1-15(2)9-14-19(29(27)18-12-10-16(3)11-13-18)20(22(23,24)25)28-21(26)17-7-5-4-6-8-17/h4-13,19-20H,14H2,1-3H3/t19-,20-,29?/m1/s1.
What are the key properties of [(2S,3R)-1,1,1-trifluoro-6-methyl-3-(4-methylphenyl)sulfinylhept-5-en-2-yl] benzoate?
[(2S,3R)-1,1,1-trifluoro-6-methyl-3-(4-methylphenyl)sulfinylhept-5-en-2-yl] benzoate has a molecular weight of 424.48 g/mol, XLogP of 5.62, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3R)-1,1,1-trifluoro-6-methyl-3-(4-methylphenyl)sulfinylhept-5-en-2-yl] benzoate is sourced from PubChem (CID 23243906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).