(2S,3S)-2-(4-methylphenyl)sulfonyl-3-phenyloxirane

C15H14O3S — CID 102316632

IUPAC(2S,3S)-2-(4-methylphenyl)sulfonyl-3-phenyloxirane
SMILESCc1ccc(S(=O)(=O)[C@@H]2O[C@H]2c2ccccc2)cc1
InChIInChI=1S/C15H14O3S/c1-11-7-9-13(10-8-11)19(16,17)15-14(18-15)12-5-3-2-4-6-12/h2-10,14-15H,1H3/t14-,15-/m0/s1
InChIKeyNVEUAQFRBYDOGZ-GJZGRUSLSA-N
MW274.34 g/mol
LogP2.87
Rot. Bonds3

About (2S,3S)-2-(4-methylphenyl)sulfonyl-3-phenyloxirane

(2S,3S)-2-(4-methylphenyl)sulfonyl-3-phenyloxirane (PubChem CID 102316632) has the molecular formula C15H14O3S and a molecular weight of 274.34 g/mol. Its IUPAC name is (2S,3S)-2-(4-methylphenyl)sulfonyl-3-phenyloxirane.

Molecular Properties

Compound Name(2S,3S)-2-(4-methylphenyl)sulfonyl-3-phenyloxirane
PubChem CID102316632
Molecular FormulaC15H14O3S
Molecular Weight274.34 g/mol
Exact Mass274.07
IUPAC Name(2S,3S)-2-(4-methylphenyl)sulfonyl-3-phenyloxirane
SMILESCc1ccc(S(=O)(=O)[C@@H]2O[C@H]2c2ccccc2)cc1
InChIInChI=1S/C15H14O3S/c1-11-7-9-13(10-8-11)19(16,17)15-14(18-15)12-5-3-2-4-6-12/h2-10,14-15H,1H3/t14-,15-/m0/s1
InChIKeyNVEUAQFRBYDOGZ-GJZGRUSLSA-N
XLogP2.87
TPSA46.67 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.34
LogP ≤ 52.87
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

(2R,3R)-2-(benzenesulfonyl)-3-(4-methylphenyl)oxirane
CID 135001050
(2S,3S)-2-(4-methylphenyl)sulfonyl-3-(2,4,6-trimethylphenyl)oxirane
CID 71411447
1-methyl-4-(2-methyl-3-phenylcyclopropyl)sulfonylbenzene
CID 70867631
2-(4-methylphenyl)-3-phenyloxirane
CID 602487
[(E)-2-(benzenesulfonyl)ethenyl]benzene;(2S,3S)-2-(benzenesulfonyl)-3-phenyloxirane
CID 160559423
(2S,4R,5R)-2-methyl-4-(4-methylphenyl)sulfonyl-2,5-diphenyloxolane
CID 177499409
(2S,4R,5S)-4-methyl-3-(4-methylphenyl)sulfonyl-5-phenyloxathiazolidine 2-oxide
CID 69240394
(2S,3S)-2-(benzenesulfonyl)-3-(3-phenoxyphenyl)oxirane
CID 11131920
(3S,4S,5R)-5-(benzenesulfonyl)-2-(4-methylphenyl)-4-nitro-3-phenyl-1,2-oxazolidine
CID 10764793
(1R,2R,3R)-1-(4-methylphenyl)sulfonyl-2,3-diphenyl-2,3-dihydro-1H-indene
CID 134982597
2-(4-methylphenyl)sulfonyl-3-phenyloxaziridine
CID 10967742
1-[(2S,4S,5R)-4-methyl-3-(4-methylphenyl)sulfonyl-5-phenyl-1,3-oxazolidin-2-yl]ethanone
CID 10937266

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-2-(4-methylphenyl)sulfonyl-3-phenyloxirane?
The IUPAC name of (2S,3S)-2-(4-methylphenyl)sulfonyl-3-phenyloxirane (CID 102316632) is (2S,3S)-2-(4-methylphenyl)sulfonyl-3-phenyloxirane.
What is the SMILES notation for (2S,3S)-2-(4-methylphenyl)sulfonyl-3-phenyloxirane?
The canonical SMILES for (2S,3S)-2-(4-methylphenyl)sulfonyl-3-phenyloxirane is Cc1ccc(S(=O)(=O)[C@@H]2O[C@H]2c2ccccc2)cc1.
What is the InChIKey of (2S,3S)-2-(4-methylphenyl)sulfonyl-3-phenyloxirane?
The InChIKey is NVEUAQFRBYDOGZ-GJZGRUSLSA-N. The full InChI is InChI=1S/C15H14O3S/c1-11-7-9-13(10-8-11)19(16,17)15-14(18-15)12-5-3-2-4-6-12/h2-10,14-15H,1H3/t14-,15-/m0/s1.
What are the key properties of (2S,3S)-2-(4-methylphenyl)sulfonyl-3-phenyloxirane?
(2S,3S)-2-(4-methylphenyl)sulfonyl-3-phenyloxirane has a molecular weight of 274.34 g/mol, XLogP of 2.87, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-2-(4-methylphenyl)sulfonyl-3-phenyloxirane is sourced from PubChem (CID 102316632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).