oxiran-2-ylmethyl 2,2-dimethyl-4-[4-(2,2,2-trifluoroethoxysulfonyl)phenyl]hexanoate

C19H25F3O6S — CID 59964567

IUPACoxiran-2-ylmethyl 2,2-dimethyl-4-[4-(2,2,2-trifluoroethoxysulfonyl)phenyl]hexanoate
SMILESCCC(CC(C)(C)C(=O)OCC1CO1)c1ccc(S(=O)(=O)OCC(F)(F)F)cc1
InChIInChI=1S/C19H25F3O6S/c1-4-13(9-18(2,3)17(23)27-11-15-10-26-15)14-5-7-16(8-6-14)29(24,25)28-12-19(20,21)22/h5-8,13,15H,4,9-12H2,1-3H3
InChIKeyOTLCDBFQOSKWCR-UHFFFAOYSA-N
MW438.46 g/mol
LogP3.81
Rot. Bonds10

About oxiran-2-ylmethyl 2,2-dimethyl-4-[4-(2,2,2-trifluoroethoxysulfonyl)phenyl]hexanoate

oxiran-2-ylmethyl 2,2-dimethyl-4-[4-(2,2,2-trifluoroethoxysulfonyl)phenyl]hexanoate (PubChem CID 59964567) has the molecular formula C19H25F3O6S and a molecular weight of 438.46 g/mol. Its IUPAC name is oxiran-2-ylmethyl 2,2-dimethyl-4-[4-(2,2,2-trifluoroethoxysulfonyl)phenyl]hexanoate.

Molecular Properties

Compound Nameoxiran-2-ylmethyl 2,2-dimethyl-4-[4-(2,2,2-trifluoroethoxysulfonyl)phenyl]hexanoate
PubChem CID59964567
Molecular FormulaC19H25F3O6S
Molecular Weight438.46 g/mol
Exact Mass438.13
IUPAC Nameoxiran-2-ylmethyl 2,2-dimethyl-4-[4-(2,2,2-trifluoroethoxysulfonyl)phenyl]hexanoate
SMILESCCC(CC(C)(C)C(=O)OCC1CO1)c1ccc(S(=O)(=O)OCC(F)(F)F)cc1
InChIInChI=1S/C19H25F3O6S/c1-4-13(9-18(2,3)17(23)27-11-15-10-26-15)14-5-7-16(8-6-14)29(24,25)28-12-19(20,21)22/h5-8,13,15H,4,9-12H2,1-3H3
InChIKeyOTLCDBFQOSKWCR-UHFFFAOYSA-N
XLogP3.81
TPSA82.20 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.46
LogP ≤ 53.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

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Methyl (6s)-6-tosyloxymethyloctanoate
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Methyl (6r)-6-tosyloxymethyloctanoate
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2-(1-Oxo-2-oxaspiro[4.5]decan-3-yl)ethyl 4-methylbenzenesulfonate
CID 117631642
2-(5-Oxo-6-oxaspiro[3.4]octan-7-yl)ethyl 4-methylbenzenesulfonate
CID 117632552
3-(4,4-Diethyl-5-oxotetrahydrofuran-2-yl)propyl 4-methylbenzenesulfonate
CID 118947215
Oxiran-2-ylmethyl 1-methyl-2-[1-[4-(2,2,2-trifluoroethoxysulfonyl)phenyl]propyl]cyclopropane-1-carboxylate
CID 22982274
2-Cyclohexylpropan-2-yl 2-methyl-3-oxo-2-[[4-(trifluoromethyl)phenyl]sulfonyloxymethyl]butanoate
CID 58363863
4-[6-(2,2,3,3,4,4,5,5,6,6,7,7-Dodecafluoroheptoxy)-5-methyl-6-oxohexan-3-yl]benzenesulfonic acid
CID 59017669

Frequently Asked Questions

What is the IUPAC name of oxiran-2-ylmethyl 2,2-dimethyl-4-[4-(2,2,2-trifluoroethoxysulfonyl)phenyl]hexanoate?
The IUPAC name of oxiran-2-ylmethyl 2,2-dimethyl-4-[4-(2,2,2-trifluoroethoxysulfonyl)phenyl]hexanoate (CID 59964567) is oxiran-2-ylmethyl 2,2-dimethyl-4-[4-(2,2,2-trifluoroethoxysulfonyl)phenyl]hexanoate.
What is the SMILES notation for oxiran-2-ylmethyl 2,2-dimethyl-4-[4-(2,2,2-trifluoroethoxysulfonyl)phenyl]hexanoate?
The canonical SMILES for oxiran-2-ylmethyl 2,2-dimethyl-4-[4-(2,2,2-trifluoroethoxysulfonyl)phenyl]hexanoate is CCC(CC(C)(C)C(=O)OCC1CO1)c1ccc(S(=O)(=O)OCC(F)(F)F)cc1.
What is the InChIKey of oxiran-2-ylmethyl 2,2-dimethyl-4-[4-(2,2,2-trifluoroethoxysulfonyl)phenyl]hexanoate?
The InChIKey is OTLCDBFQOSKWCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25F3O6S/c1-4-13(9-18(2,3)17(23)27-11-15-10-26-15)14-5-7-16(8-6-14)29(24,25)28-12-19(20,21)22/h5-8,13,15H,4,9-12H2,1-3H3.
What are the key properties of oxiran-2-ylmethyl 2,2-dimethyl-4-[4-(2,2,2-trifluoroethoxysulfonyl)phenyl]hexanoate?
oxiran-2-ylmethyl 2,2-dimethyl-4-[4-(2,2,2-trifluoroethoxysulfonyl)phenyl]hexanoate has a molecular weight of 438.46 g/mol, XLogP of 3.81, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for oxiran-2-ylmethyl 2,2-dimethyl-4-[4-(2,2,2-trifluoroethoxysulfonyl)phenyl]hexanoate is sourced from PubChem (CID 59964567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).