[(2S,3S)-3-[(E)-2-(benzenesulfonyl)ethenyl]oxiran-2-yl]methyl 2,2,2-trifluoroacetate

C13H11F3O5S — CID 11393534

IUPAC[(2S,3S)-3-[(E)-2-(benzenesulfonyl)ethenyl]oxiran-2-yl]methyl 2,2,2-trifluoroacetate
SMILESO=C(OC[C@@H]1O[C@H]1/C=C/S(=O)(=O)c1ccccc1)C(F)(F)F
InChIInChI=1S/C13H11F3O5S/c14-13(15,16)12(17)20-8-11-10(21-11)6-7-22(18,19)9-4-2-1-3-5-9/h1-7,10-11H,8H2/b7-6+/t10-,11-/m0/s1
InChIKeyKDSLSIUEXNFHFZ-JYLGIWJRSA-N
MW336.29 g/mol
LogP1.85
Rot. Bonds5

About [(2S,3S)-3-[(E)-2-(benzenesulfonyl)ethenyl]oxiran-2-yl]methyl 2,2,2-trifluoroacetate

[(2S,3S)-3-[(E)-2-(benzenesulfonyl)ethenyl]oxiran-2-yl]methyl 2,2,2-trifluoroacetate (PubChem CID 11393534) has the molecular formula C13H11F3O5S and a molecular weight of 336.29 g/mol. Its IUPAC name is [(2S,3S)-3-[(E)-2-(benzenesulfonyl)ethenyl]oxiran-2-yl]methyl 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name[(2S,3S)-3-[(E)-2-(benzenesulfonyl)ethenyl]oxiran-2-yl]methyl 2,2,2-trifluoroacetate
PubChem CID11393534
Molecular FormulaC13H11F3O5S
Molecular Weight336.29 g/mol
Exact Mass336.03
IUPAC Name[(2S,3S)-3-[(E)-2-(benzenesulfonyl)ethenyl]oxiran-2-yl]methyl 2,2,2-trifluoroacetate
SMILESO=C(OC[C@@H]1O[C@H]1/C=C/S(=O)(=O)c1ccccc1)C(F)(F)F
InChIInChI=1S/C13H11F3O5S/c14-13(15,16)12(17)20-8-11-10(21-11)6-7-22(18,19)9-4-2-1-3-5-9/h1-7,10-11H,8H2/b7-6+/t10-,11-/m0/s1
InChIKeyKDSLSIUEXNFHFZ-JYLGIWJRSA-N
XLogP1.85
TPSA72.97 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.29
LogP ≤ 51.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [(2S,3S)-3-[(E)-2-(benzenesulfonyl)ethenyl]oxiran-2-yl]methyl 2,2,2-trifluoroacetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(4S,5R)-5-[(E)-2-(benzenesulfonyl)ethenyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methyl 2,2,2-trifluoroacetate
CID 11417993
2,2,2-trifluoroethyl (Z)-3-(benzenesulfonyl)prop-2-enoate
CID 166445244
[(2S,3S)-3-[(E)-2-(benzenesulfonyl)ethenyl]oxiran-2-yl]methanol
CID 11184049
2-(Benzenesulfonyl)ethyl 2-fluoroprop-2-enoate
CID 171762692
[(Z)-4-(benzenesulfonyl)but-3-en-2-yl] acetate
CID 42597137
[(Z)-1-(benzenesulfonyl)hept-1-en-3-yl] acetate
CID 42597138
[3-[(E)-2-(benzenesulfonyl)ethenyl]oxiran-2-yl]methanol
CID 134853764
[(E)-4-(benzenesulfonyl)but-3-en-2-yl] acetate
CID 134888709
[(Z,2R)-4-(benzenesulfonyl)but-3-en-2-yl] acetate
CID 139091094
Propan-2-yl 2-(2,5-difluorophenyl)sulfonylacetate
CID 61674139
Propan-2-yl 2-(3,4-difluorophenyl)sulfonylacetate
CID 61674692
Propan-2-yl 2-(2,4-difluorophenyl)sulfonylacetate
CID 61674742

Frequently Asked Questions

What is the IUPAC name of [(2S,3S)-3-[(E)-2-(benzenesulfonyl)ethenyl]oxiran-2-yl]methyl 2,2,2-trifluoroacetate?
The IUPAC name of [(2S,3S)-3-[(E)-2-(benzenesulfonyl)ethenyl]oxiran-2-yl]methyl 2,2,2-trifluoroacetate (CID 11393534) is [(2S,3S)-3-[(E)-2-(benzenesulfonyl)ethenyl]oxiran-2-yl]methyl 2,2,2-trifluoroacetate.
What is the SMILES notation for [(2S,3S)-3-[(E)-2-(benzenesulfonyl)ethenyl]oxiran-2-yl]methyl 2,2,2-trifluoroacetate?
The canonical SMILES for [(2S,3S)-3-[(E)-2-(benzenesulfonyl)ethenyl]oxiran-2-yl]methyl 2,2,2-trifluoroacetate is O=C(OC[C@@H]1O[C@H]1/C=C/S(=O)(=O)c1ccccc1)C(F)(F)F.
What is the InChIKey of [(2S,3S)-3-[(E)-2-(benzenesulfonyl)ethenyl]oxiran-2-yl]methyl 2,2,2-trifluoroacetate?
The InChIKey is KDSLSIUEXNFHFZ-JYLGIWJRSA-N. The full InChI is InChI=1S/C13H11F3O5S/c14-13(15,16)12(17)20-8-11-10(21-11)6-7-22(18,19)9-4-2-1-3-5-9/h1-7,10-11H,8H2/b7-6+/t10-,11-/m0/s1.
What are the key properties of [(2S,3S)-3-[(E)-2-(benzenesulfonyl)ethenyl]oxiran-2-yl]methyl 2,2,2-trifluoroacetate?
[(2S,3S)-3-[(E)-2-(benzenesulfonyl)ethenyl]oxiran-2-yl]methyl 2,2,2-trifluoroacetate has a molecular weight of 336.29 g/mol, XLogP of 1.85, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S)-3-[(E)-2-(benzenesulfonyl)ethenyl]oxiran-2-yl]methyl 2,2,2-trifluoroacetate is sourced from PubChem (CID 11393534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).