(2R,3R)-2-(benzenesulfonyl)-3-(4-methylphenyl)oxirane

C15H14O3S — CID 135001050

IUPAC(2R,3R)-2-(benzenesulfonyl)-3-(4-methylphenyl)oxirane
SMILESCc1ccc([C@H]2O[C@@H]2S(=O)(=O)c2ccccc2)cc1
InChIInChI=1S/C15H14O3S/c1-11-7-9-12(10-8-11)14-15(18-14)19(16,17)13-5-3-2-4-6-13/h2-10,14-15H,1H3/t14-,15-/m1/s1
InChIKeyTWOXYDHXPYTRKM-HUUCEWRRSA-N
MW274.34 g/mol
LogP2.87
Rot. Bonds3

About (2R,3R)-2-(benzenesulfonyl)-3-(4-methylphenyl)oxirane

(2R,3R)-2-(benzenesulfonyl)-3-(4-methylphenyl)oxirane (PubChem CID 135001050) has the molecular formula C15H14O3S and a molecular weight of 274.34 g/mol. Its IUPAC name is (2R,3R)-2-(benzenesulfonyl)-3-(4-methylphenyl)oxirane.

Molecular Properties

Compound Name(2R,3R)-2-(benzenesulfonyl)-3-(4-methylphenyl)oxirane
PubChem CID135001050
Molecular FormulaC15H14O3S
Molecular Weight274.34 g/mol
Exact Mass274.07
IUPAC Name(2R,3R)-2-(benzenesulfonyl)-3-(4-methylphenyl)oxirane
SMILESCc1ccc([C@H]2O[C@@H]2S(=O)(=O)c2ccccc2)cc1
InChIInChI=1S/C15H14O3S/c1-11-7-9-12(10-8-11)14-15(18-14)19(16,17)13-5-3-2-4-6-13/h2-10,14-15H,1H3/t14-,15-/m1/s1
InChIKeyTWOXYDHXPYTRKM-HUUCEWRRSA-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

(2S,3S)-2-(4-methylphenyl)sulfonyl-3-phenyloxirane
CID 102316632
(2S,3S)-2-(4-methylphenyl)sulfonyl-3-(2,4,6-trimethylphenyl)oxirane
CID 71411447
2-(4-methylphenyl)-3-phenyloxirane
CID 602487
[(E)-2-(benzenesulfonyl)ethenyl]benzene;(2S,3S)-2-(benzenesulfonyl)-3-phenyloxirane
CID 160559423
(2S,3S)-2-(benzenesulfonyl)-3-tert-butyloxirane
CID 101169297
(2S,3S)-2-(benzenesulfonyl)-3-(3-phenoxyphenyl)oxirane
CID 11131920
(2S,3S)-2-(benzenesulfonyl)-3-naphthalen-1-yloxirane
CID 101169290
2-[4-(benzenesulfonyl)phenyl]-3-methyloxirane
CID 22677241
(2R,3R)-2-(benzenesulfonyl)-3-propyloxirane
CID 14532898
[(2S,3R)-3-(4-methylphenyl)oxiran-2-yl]-phenylmethanone
CID 12031052
(4R,5R)-4-(4-methylphenyl)-5-phenyl-1,3-dioxolan-2-one
CID 177461861
1-methyl-4-(2-methyl-3-phenylcyclopropyl)sulfonylbenzene
CID 70867631

Frequently Asked Questions

What is the IUPAC name of (2R,3R)-2-(benzenesulfonyl)-3-(4-methylphenyl)oxirane?
The IUPAC name of (2R,3R)-2-(benzenesulfonyl)-3-(4-methylphenyl)oxirane (CID 135001050) is (2R,3R)-2-(benzenesulfonyl)-3-(4-methylphenyl)oxirane.
What is the SMILES notation for (2R,3R)-2-(benzenesulfonyl)-3-(4-methylphenyl)oxirane?
The canonical SMILES for (2R,3R)-2-(benzenesulfonyl)-3-(4-methylphenyl)oxirane is Cc1ccc([C@H]2O[C@@H]2S(=O)(=O)c2ccccc2)cc1.
What is the InChIKey of (2R,3R)-2-(benzenesulfonyl)-3-(4-methylphenyl)oxirane?
The InChIKey is TWOXYDHXPYTRKM-HUUCEWRRSA-N. The full InChI is InChI=1S/C15H14O3S/c1-11-7-9-12(10-8-11)14-15(18-14)19(16,17)13-5-3-2-4-6-13/h2-10,14-15H,1H3/t14-,15-/m1/s1.
What are the key properties of (2R,3R)-2-(benzenesulfonyl)-3-(4-methylphenyl)oxirane?
(2R,3R)-2-(benzenesulfonyl)-3-(4-methylphenyl)oxirane 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 (2R,3R)-2-(benzenesulfonyl)-3-(4-methylphenyl)oxirane is sourced from PubChem (CID 135001050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).