(2S)-3-[[4-(benzenesulfonyl)phenyl]methyl]-2-methyl-2-(trifluoromethyl)oxirane

C17H15F3O3S — CID 57185897

IUPAC(2S)-3-[[4-(benzenesulfonyl)phenyl]methyl]-2-methyl-2-(trifluoromethyl)oxirane
SMILESC[C@]1(C(F)(F)F)OC1Cc1ccc(S(=O)(=O)c2ccccc2)cc1
InChIInChI=1S/C17H15F3O3S/c1-16(17(18,19)20)15(23-16)11-12-7-9-14(10-8-12)24(21,22)13-5-3-2-4-6-13/h2-10,15H,11H2,1H3/t15?,16-/m0/s1
InChIKeyRLVYBUKKHBJCLK-LYKKTTPLSA-N
MW356.37 g/mol
LogP3.78
Rot. Bonds4

About (2S)-3-[[4-(benzenesulfonyl)phenyl]methyl]-2-methyl-2-(trifluoromethyl)oxirane

(2S)-3-[[4-(benzenesulfonyl)phenyl]methyl]-2-methyl-2-(trifluoromethyl)oxirane (PubChem CID 57185897) has the molecular formula C17H15F3O3S and a molecular weight of 356.37 g/mol. Its IUPAC name is (2S)-3-[[4-(benzenesulfonyl)phenyl]methyl]-2-methyl-2-(trifluoromethyl)oxirane.

Molecular Properties

Compound Name(2S)-3-[[4-(benzenesulfonyl)phenyl]methyl]-2-methyl-2-(trifluoromethyl)oxirane
PubChem CID57185897
Molecular FormulaC17H15F3O3S
Molecular Weight356.37 g/mol
Exact Mass356.07
IUPAC Name(2S)-3-[[4-(benzenesulfonyl)phenyl]methyl]-2-methyl-2-(trifluoromethyl)oxirane
SMILESC[C@]1(C(F)(F)F)OC1Cc1ccc(S(=O)(=O)c2ccccc2)cc1
InChIInChI=1S/C17H15F3O3S/c1-16(17(18,19)20)15(23-16)11-12-7-9-14(10-8-12)24(21,22)13-5-3-2-4-6-13/h2-10,15H,11H2,1H3/t15?,16-/m0/s1
InChIKeyRLVYBUKKHBJCLK-LYKKTTPLSA-N
XLogP3.78
TPSA46.67 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.37
LogP ≤ 53.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-3-[[4-(benzenesulfonyl)phenyl]methyl]-2-methyl-2-(trifluoromethyl)oxirane?
The IUPAC name of (2S)-3-[[4-(benzenesulfonyl)phenyl]methyl]-2-methyl-2-(trifluoromethyl)oxirane (CID 57185897) is (2S)-3-[[4-(benzenesulfonyl)phenyl]methyl]-2-methyl-2-(trifluoromethyl)oxirane.
What is the SMILES notation for (2S)-3-[[4-(benzenesulfonyl)phenyl]methyl]-2-methyl-2-(trifluoromethyl)oxirane?
The canonical SMILES for (2S)-3-[[4-(benzenesulfonyl)phenyl]methyl]-2-methyl-2-(trifluoromethyl)oxirane is C[C@]1(C(F)(F)F)OC1Cc1ccc(S(=O)(=O)c2ccccc2)cc1.
What is the InChIKey of (2S)-3-[[4-(benzenesulfonyl)phenyl]methyl]-2-methyl-2-(trifluoromethyl)oxirane?
The InChIKey is RLVYBUKKHBJCLK-LYKKTTPLSA-N. The full InChI is InChI=1S/C17H15F3O3S/c1-16(17(18,19)20)15(23-16)11-12-7-9-14(10-8-12)24(21,22)13-5-3-2-4-6-13/h2-10,15H,11H2,1H3/t15?,16-/m0/s1.
What are the key properties of (2S)-3-[[4-(benzenesulfonyl)phenyl]methyl]-2-methyl-2-(trifluoromethyl)oxirane?
(2S)-3-[[4-(benzenesulfonyl)phenyl]methyl]-2-methyl-2-(trifluoromethyl)oxirane has a molecular weight of 356.37 g/mol, XLogP of 3.78, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-[[4-(benzenesulfonyl)phenyl]methyl]-2-methyl-2-(trifluoromethyl)oxirane is sourced from PubChem (CID 57185897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).