2-(benzenesulfonyl)-3-cyclohexyl-2-(2-phenylethyl)oxirane

C22H26O3S — CID 139704076

IUPAC2-(benzenesulfonyl)-3-cyclohexyl-2-(2-phenylethyl)oxirane
SMILESO=S(=O)(c1ccccc1)C1(CCc2ccccc2)OC1C1CCCCC1
InChIInChI=1S/C22H26O3S/c23-26(24,20-14-8-3-9-15-20)22(17-16-18-10-4-1-5-11-18)21(25-22)19-12-6-2-7-13-19/h1,3-5,8-11,14-15,19,21H,2,6-7,12-13,16-17H2
InChIKeyWUPHRNBDRLBCCA-UHFFFAOYSA-N
MW370.51 g/mol
LogP4.77
Rot. Bonds6

About 2-(benzenesulfonyl)-3-cyclohexyl-2-(2-phenylethyl)oxirane

2-(benzenesulfonyl)-3-cyclohexyl-2-(2-phenylethyl)oxirane (PubChem CID 139704076) has the molecular formula C22H26O3S and a molecular weight of 370.51 g/mol. Its IUPAC name is 2-(benzenesulfonyl)-3-cyclohexyl-2-(2-phenylethyl)oxirane.

Molecular Properties

Compound Name2-(benzenesulfonyl)-3-cyclohexyl-2-(2-phenylethyl)oxirane
PubChem CID139704076
Molecular FormulaC22H26O3S
Molecular Weight370.51 g/mol
Exact Mass370.16
IUPAC Name2-(benzenesulfonyl)-3-cyclohexyl-2-(2-phenylethyl)oxirane
SMILESO=S(=O)(c1ccccc1)C1(CCc2ccccc2)OC1C1CCCCC1
InChIInChI=1S/C22H26O3S/c23-26(24,20-14-8-3-9-15-20)22(17-16-18-10-4-1-5-11-18)21(25-22)19-12-6-2-7-13-19/h1,3-5,8-11,14-15,19,21H,2,6-7,12-13,16-17H2
InChIKeyWUPHRNBDRLBCCA-UHFFFAOYSA-N
XLogP4.77
TPSA46.67 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.51
LogP ≤ 54.77
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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Related Compounds

2-[2-(Benzenesulfonyl)-1,1-difluoro-2-phenylethyl]-1,4-dioxane
CID 10619015
2,3-Epoxy-1,1,1-trifluoro-2-methyl-4-(4-phenylsulfonylphenyl)butane
CID 19939309
(2S)-3-[[4-(benzenesulfonyl)phenyl]methyl]-2-methyl-2-(trifluoromethyl)oxirane
CID 57185897
(2S)-3-[[2-(benzenesulfonyl)phenyl]methyl]-2-methyl-2-(trifluoromethyl)oxirane
CID 88438991
2-Cyclopropyl-4-ethyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxane
CID 118432395
2-Butan-2-yl-4-ethyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxane
CID 123340007
4-[1-[4-(2,4-Difluorophenyl)phenyl]sulfonylcyclopropyl]cyclohexan-1-ol
CID 153404234
4-Phenylspiro[2.5]oct-1-yl benzenesulfonate
CID 347268
2-(Benzenesulfonyl)-2-ethyl-3-phenyloxirane
CID 14272471
4-methyl-N-[oxo-phenyl-[(2R,3R)-3-(2-phenylethyl)oxiran-2-yl]-lambda6-sulfanylidene]benzenesulfonamide
CID 10599288
N-[[(2R,3R)-3-cyclohexyloxiran-2-yl]-oxo-phenyl-lambda6-sulfanylidene]-4-methylbenzenesulfonamide
CID 10693400
[2-(Benzenesulfonyl)-2-[(2-methylpropan-2-yl)oxy]ethyl]benzene
CID 10860113

Frequently Asked Questions

What is the IUPAC name of 2-(benzenesulfonyl)-3-cyclohexyl-2-(2-phenylethyl)oxirane?
The IUPAC name of 2-(benzenesulfonyl)-3-cyclohexyl-2-(2-phenylethyl)oxirane (CID 139704076) is 2-(benzenesulfonyl)-3-cyclohexyl-2-(2-phenylethyl)oxirane.
What is the SMILES notation for 2-(benzenesulfonyl)-3-cyclohexyl-2-(2-phenylethyl)oxirane?
The canonical SMILES for 2-(benzenesulfonyl)-3-cyclohexyl-2-(2-phenylethyl)oxirane is O=S(=O)(c1ccccc1)C1(CCc2ccccc2)OC1C1CCCCC1.
What is the InChIKey of 2-(benzenesulfonyl)-3-cyclohexyl-2-(2-phenylethyl)oxirane?
The InChIKey is WUPHRNBDRLBCCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26O3S/c23-26(24,20-14-8-3-9-15-20)22(17-16-18-10-4-1-5-11-18)21(25-22)19-12-6-2-7-13-19/h1,3-5,8-11,14-15,19,21H,2,6-7,12-13,16-17H2.
What are the key properties of 2-(benzenesulfonyl)-3-cyclohexyl-2-(2-phenylethyl)oxirane?
2-(benzenesulfonyl)-3-cyclohexyl-2-(2-phenylethyl)oxirane has a molecular weight of 370.51 g/mol, XLogP of 4.77, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(benzenesulfonyl)-3-cyclohexyl-2-(2-phenylethyl)oxirane is sourced from PubChem (CID 139704076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).