2-(benzenesulfonyl)-3-methyl-3-phenyl-2-propyloxirane

C18H20O3S — CID 139704080

IUPAC2-(benzenesulfonyl)-3-methyl-3-phenyl-2-propyloxirane
SMILESCCCC1(S(=O)(=O)c2ccccc2)OC1(C)c1ccccc1
InChIInChI=1S/C18H20O3S/c1-3-14-18(22(19,20)16-12-8-5-9-13-16)17(2,21-18)15-10-6-4-7-11-15/h4-13H,3,14H2,1-2H3
InChIKeyHADSZWMZQYKFOQ-UHFFFAOYSA-N
MW316.42 g/mol
LogP3.90
Rot. Bonds5

About 2-(benzenesulfonyl)-3-methyl-3-phenyl-2-propyloxirane

2-(benzenesulfonyl)-3-methyl-3-phenyl-2-propyloxirane (PubChem CID 139704080) has the molecular formula C18H20O3S and a molecular weight of 316.42 g/mol. Its IUPAC name is 2-(benzenesulfonyl)-3-methyl-3-phenyl-2-propyloxirane.

Molecular Properties

Compound Name2-(benzenesulfonyl)-3-methyl-3-phenyl-2-propyloxirane
PubChem CID139704080
Molecular FormulaC18H20O3S
Molecular Weight316.42 g/mol
Exact Mass316.11
IUPAC Name2-(benzenesulfonyl)-3-methyl-3-phenyl-2-propyloxirane
SMILESCCCC1(S(=O)(=O)c2ccccc2)OC1(C)c1ccccc1
InChIInChI=1S/C18H20O3S/c1-3-14-18(22(19,20)16-12-8-5-9-13-16)17(2,21-18)15-10-6-4-7-11-15/h4-13H,3,14H2,1-2H3
InChIKeyHADSZWMZQYKFOQ-UHFFFAOYSA-N
XLogP3.90
TPSA46.67 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.42
LogP ≤ 53.90
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-(benzenesulfonyl)-2-benzyl-3-ethyl-3-phenyloxirane
CID 139704073
2,2-dimethyl-5-phenyl-5-propyl-1,3-dioxolan-4-one
CID 175481481
[(1R,2R)-2-(benzenesulfonyl)-1,2-dimethylcyclopropyl]sulfonylbenzene
CID 102329624
(1S,5R)-3-(benzenesulfonyl)-3-phenyl-6-oxabicyclo[3.1.0]hexane
CID 10870308
[(2R,3R)-2-ethyl-3-methyl-3-phenyloxiran-2-yl]methanol
CID 101403804
(1-ethylcyclopropyl)sulfonylbenzene
CID 70894852
1-(benzenesulfonyl)-3-methylbicyclo[1.1.1]pentane
CID 45097762
(2S,3S)-2,3-dimethyl-3-phenyloxirane-2-carboxylic acid
CID 163625725
N,N-diethyl-2,3-dimethyl-3-phenyloxirane-2-carboxamide
CID 85424074
[(1S,2S)-2-(benzenesulfonyl)-2-methylcyclopropyl]-triphenylsilane
CID 11004939
1-phenyl-2,2-dipropylcyclopropane-1-carbaldehyde
CID 87732171
2-(3-ethylsulfonylphenyl)-2-propyl-1,3-dioxolane
CID 83957461

Frequently Asked Questions

What is the IUPAC name of 2-(benzenesulfonyl)-3-methyl-3-phenyl-2-propyloxirane?
The IUPAC name of 2-(benzenesulfonyl)-3-methyl-3-phenyl-2-propyloxirane (CID 139704080) is 2-(benzenesulfonyl)-3-methyl-3-phenyl-2-propyloxirane.
What is the SMILES notation for 2-(benzenesulfonyl)-3-methyl-3-phenyl-2-propyloxirane?
The canonical SMILES for 2-(benzenesulfonyl)-3-methyl-3-phenyl-2-propyloxirane is CCCC1(S(=O)(=O)c2ccccc2)OC1(C)c1ccccc1.
What is the InChIKey of 2-(benzenesulfonyl)-3-methyl-3-phenyl-2-propyloxirane?
The InChIKey is HADSZWMZQYKFOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20O3S/c1-3-14-18(22(19,20)16-12-8-5-9-13-16)17(2,21-18)15-10-6-4-7-11-15/h4-13H,3,14H2,1-2H3.
What are the key properties of 2-(benzenesulfonyl)-3-methyl-3-phenyl-2-propyloxirane?
2-(benzenesulfonyl)-3-methyl-3-phenyl-2-propyloxirane has a molecular weight of 316.42 g/mol, XLogP of 3.90, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(benzenesulfonyl)-3-methyl-3-phenyl-2-propyloxirane is sourced from PubChem (CID 139704080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).