2-(4-methylphenyl)sulfonyl-2-methylsulfonyl-3-phenyloxirane

C16H16O5S2 — CID 74033142

IUPAC2-(4-methylphenyl)sulfonyl-2-methylsulfonyl-3-phenyloxirane
SMILESCc1ccc(S(=O)(=O)C2(S(C)(=O)=O)OC2c2ccccc2)cc1
InChIInChI=1S/C16H16O5S2/c1-12-8-10-14(11-9-12)23(19,20)16(22(2,17)18)15(21-16)13-6-4-3-5-7-13/h3-11,15H,1-2H3
InChIKeyOIIUVTBOZOBUBY-UHFFFAOYSA-N
MW352.43 g/mol
LogP2.24
Rot. Bonds4

About 2-(4-methylphenyl)sulfonyl-2-methylsulfonyl-3-phenyloxirane

2-(4-methylphenyl)sulfonyl-2-methylsulfonyl-3-phenyloxirane (PubChem CID 74033142) has the molecular formula C16H16O5S2 and a molecular weight of 352.43 g/mol. Its IUPAC name is 2-(4-methylphenyl)sulfonyl-2-methylsulfonyl-3-phenyloxirane.

Molecular Properties

Compound Name2-(4-methylphenyl)sulfonyl-2-methylsulfonyl-3-phenyloxirane
PubChem CID74033142
Molecular FormulaC16H16O5S2
Molecular Weight352.43 g/mol
Exact Mass352.04
IUPAC Name2-(4-methylphenyl)sulfonyl-2-methylsulfonyl-3-phenyloxirane
SMILESCc1ccc(S(=O)(=O)C2(S(C)(=O)=O)OC2c2ccccc2)cc1
InChIInChI=1S/C16H16O5S2/c1-12-8-10-14(11-9-12)23(19,20)16(22(2,17)18)15(21-16)13-6-4-3-5-7-13/h3-11,15H,1-2H3
InChIKeyOIIUVTBOZOBUBY-UHFFFAOYSA-N
XLogP2.24
TPSA80.81 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.43
LogP ≤ 52.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

Benzyl 3-[(4-methylphenyl)sulfonyl]propanoate
CID 891523
4-(Isopropylsulfonyl)benzyl 3-[(4-methylphenyl)sulfonyl]propanoate
CID 1300413
3-Methoxy-3-(4-methylsulfonylphenyl)-1,2-dioxaspiro[5.6]dodec-4-ene
CID 10405764
3-Methoxy-3-(4-methylsulfonylphenyl)-1,2-dioxaspiro[5.5]undec-4-ene
CID 10520987
1-Methoxymethyl-4-[2-(4-methylsulfonylphenyl)-1-cyclopentenyl]benzene
CID 10405126
US8815951, Epoxide Hydrolase Inhibitor 4
CID 86766822
2-(4-Methanesulfonylphenyl)oxirane
CID 16792009
4-(4-Methanesulfonyl-phenyl)-3-phenyl-5H-[1,2]oxathiole 2-oxide
CID 11450459
(4-Methylsulfanylphenyl)methyl 3-(4-methylphenyl)sulfonylpropanoate
CID 24325396
1-methylsulfonyl-4-[(1R,2S)-1,2,3-trimethoxypropyl]benzene
CID 56659316
2-(Benzenesulfonyl)-3-(4-fluorophenyl)oxirane
CID 73345888
1-methyl-4-[(E)-3-phenylmethoxyprop-1-enyl]sulfonylbenzene
CID 101696273

Frequently Asked Questions

What is the IUPAC name of 2-(4-methylphenyl)sulfonyl-2-methylsulfonyl-3-phenyloxirane?
The IUPAC name of 2-(4-methylphenyl)sulfonyl-2-methylsulfonyl-3-phenyloxirane (CID 74033142) is 2-(4-methylphenyl)sulfonyl-2-methylsulfonyl-3-phenyloxirane.
What is the SMILES notation for 2-(4-methylphenyl)sulfonyl-2-methylsulfonyl-3-phenyloxirane?
The canonical SMILES for 2-(4-methylphenyl)sulfonyl-2-methylsulfonyl-3-phenyloxirane is Cc1ccc(S(=O)(=O)C2(S(C)(=O)=O)OC2c2ccccc2)cc1.
What is the InChIKey of 2-(4-methylphenyl)sulfonyl-2-methylsulfonyl-3-phenyloxirane?
The InChIKey is OIIUVTBOZOBUBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16O5S2/c1-12-8-10-14(11-9-12)23(19,20)16(22(2,17)18)15(21-16)13-6-4-3-5-7-13/h3-11,15H,1-2H3.
What are the key properties of 2-(4-methylphenyl)sulfonyl-2-methylsulfonyl-3-phenyloxirane?
2-(4-methylphenyl)sulfonyl-2-methylsulfonyl-3-phenyloxirane has a molecular weight of 352.43 g/mol, XLogP of 2.24, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methylphenyl)sulfonyl-2-methylsulfonyl-3-phenyloxirane is sourced from PubChem (CID 74033142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).