2-cyclohexylpropan-2-yl 2-methyl-3-oxo-2-[[4-(trifluoromethyl)phenyl]sulfonyloxymethyl]butanoate

C22H29F3O6S — CID 58363863

IUPAC2-cyclohexylpropan-2-yl 2-methyl-3-oxo-2-[[4-(trifluoromethyl)phenyl]sulfonyloxymethyl]butanoate
SMILESCC(=O)C(C)(COS(=O)(=O)c1ccc(C(F)(F)F)cc1)C(=O)OC(C)(C)C1CCCCC1
InChIInChI=1S/C22H29F3O6S/c1-15(26)21(4,19(27)31-20(2,3)16-8-6-5-7-9-16)14-30-32(28,29)18-12-10-17(11-13-18)22(23,24)25/h10-13,16H,5-9,14H2,1-4H3
InChIKeyGTTCWPKAACFYBQ-UHFFFAOYSA-N
MW478.53 g/mol
LogP4.91
Rot. Bonds8

About 2-cyclohexylpropan-2-yl 2-methyl-3-oxo-2-[[4-(trifluoromethyl)phenyl]sulfonyloxymethyl]butanoate

2-cyclohexylpropan-2-yl 2-methyl-3-oxo-2-[[4-(trifluoromethyl)phenyl]sulfonyloxymethyl]butanoate (PubChem CID 58363863) has the molecular formula C22H29F3O6S and a molecular weight of 478.53 g/mol. Its IUPAC name is 2-cyclohexylpropan-2-yl 2-methyl-3-oxo-2-[[4-(trifluoromethyl)phenyl]sulfonyloxymethyl]butanoate.

Molecular Properties

Compound Name2-cyclohexylpropan-2-yl 2-methyl-3-oxo-2-[[4-(trifluoromethyl)phenyl]sulfonyloxymethyl]butanoate
PubChem CID58363863
Molecular FormulaC22H29F3O6S
Molecular Weight478.53 g/mol
Exact Mass478.16
IUPAC Name2-cyclohexylpropan-2-yl 2-methyl-3-oxo-2-[[4-(trifluoromethyl)phenyl]sulfonyloxymethyl]butanoate
SMILESCC(=O)C(C)(COS(=O)(=O)c1ccc(C(F)(F)F)cc1)C(=O)OC(C)(C)C1CCCCC1
InChIInChI=1S/C22H29F3O6S/c1-15(26)21(4,19(27)31-20(2,3)16-8-6-5-7-9-16)14-30-32(28,29)18-12-10-17(11-13-18)22(23,24)25/h10-13,16H,5-9,14H2,1-4H3
InChIKeyGTTCWPKAACFYBQ-UHFFFAOYSA-N
XLogP4.91
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.53
LogP ≤ 54.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-cyclohexylpropan-2-yl 2-methyl-3-oxo-2-[[4-(trifluoromethyl)phenyl]sulfonyloxymethyl]butanoate?
The IUPAC name of 2-cyclohexylpropan-2-yl 2-methyl-3-oxo-2-[[4-(trifluoromethyl)phenyl]sulfonyloxymethyl]butanoate (CID 58363863) is 2-cyclohexylpropan-2-yl 2-methyl-3-oxo-2-[[4-(trifluoromethyl)phenyl]sulfonyloxymethyl]butanoate.
What is the SMILES notation for 2-cyclohexylpropan-2-yl 2-methyl-3-oxo-2-[[4-(trifluoromethyl)phenyl]sulfonyloxymethyl]butanoate?
The canonical SMILES for 2-cyclohexylpropan-2-yl 2-methyl-3-oxo-2-[[4-(trifluoromethyl)phenyl]sulfonyloxymethyl]butanoate is CC(=O)C(C)(COS(=O)(=O)c1ccc(C(F)(F)F)cc1)C(=O)OC(C)(C)C1CCCCC1.
What is the InChIKey of 2-cyclohexylpropan-2-yl 2-methyl-3-oxo-2-[[4-(trifluoromethyl)phenyl]sulfonyloxymethyl]butanoate?
The InChIKey is GTTCWPKAACFYBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29F3O6S/c1-15(26)21(4,19(27)31-20(2,3)16-8-6-5-7-9-16)14-30-32(28,29)18-12-10-17(11-13-18)22(23,24)25/h10-13,16H,5-9,14H2,1-4H3.
What are the key properties of 2-cyclohexylpropan-2-yl 2-methyl-3-oxo-2-[[4-(trifluoromethyl)phenyl]sulfonyloxymethyl]butanoate?
2-cyclohexylpropan-2-yl 2-methyl-3-oxo-2-[[4-(trifluoromethyl)phenyl]sulfonyloxymethyl]butanoate has a molecular weight of 478.53 g/mol, XLogP of 4.91, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclohexylpropan-2-yl 2-methyl-3-oxo-2-[[4-(trifluoromethyl)phenyl]sulfonyloxymethyl]butanoate is sourced from PubChem (CID 58363863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).