(2R,3R)-2-(benzenesulfonyl)-3-(4-tert-butylphenyl)oxirane

C18H20O3S — CID 24763889

IUPAC(2R,3R)-2-(benzenesulfonyl)-3-(4-tert-butylphenyl)oxirane
SMILESCC(C)(C)c1ccc([C@H]2O[C@@H]2S(=O)(=O)c2ccccc2)cc1
InChIInChI=1S/C18H20O3S/c1-18(2,3)14-11-9-13(10-12-14)16-17(21-16)22(19,20)15-7-5-4-6-8-15/h4-12,16-17H,1-3H3/t16-,17-/m1/s1
InChIKeyQCGCKHTZPKVVIC-IAGOWNOFSA-N
MW316.42 g/mol
LogP3.86
Rot. Bonds3

About (2R,3R)-2-(benzenesulfonyl)-3-(4-tert-butylphenyl)oxirane

(2R,3R)-2-(benzenesulfonyl)-3-(4-tert-butylphenyl)oxirane (PubChem CID 24763889) has the molecular formula C18H20O3S and a molecular weight of 316.42 g/mol. Its IUPAC name is (2R,3R)-2-(benzenesulfonyl)-3-(4-tert-butylphenyl)oxirane.

Molecular Properties

Compound Name(2R,3R)-2-(benzenesulfonyl)-3-(4-tert-butylphenyl)oxirane
PubChem CID24763889
Molecular FormulaC18H20O3S
Molecular Weight316.42 g/mol
Exact Mass316.11
IUPAC Name(2R,3R)-2-(benzenesulfonyl)-3-(4-tert-butylphenyl)oxirane
SMILESCC(C)(C)c1ccc([C@H]2O[C@@H]2S(=O)(=O)c2ccccc2)cc1
InChIInChI=1S/C18H20O3S/c1-18(2,3)14-11-9-13(10-12-14)16-17(21-16)22(19,20)15-7-5-4-6-8-15/h4-12,16-17H,1-3H3/t16-,17-/m1/s1
InChIKeyQCGCKHTZPKVVIC-IAGOWNOFSA-N
XLogP3.86
TPSA46.67 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.42
LogP ≤ 53.86
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

US9771320, Example 6
CID 118220811
1-Methoxymethyl-4-[2-(4-methylsulfonylphenyl)-1-cyclopentenyl]benzene
CID 10405126
US8815951, Epoxide Hydrolase Inhibitor 4
CID 86766822
2-(4-Methanesulfonylphenyl)oxirane
CID 16792009
2-(Benzenesulfonyl)-3-(4-fluorophenyl)oxirane
CID 73345888
1-methyl-4-[(E)-3-phenylmethoxyprop-1-enyl]sulfonylbenzene
CID 101696273
(R)-[(1S)-5-(benzenesulfonylmethyl)-1-methylcyclohexa-2,4-dien-1-yl]-[4-(trifluoromethyl)phenyl]methanol
CID 11846248
Oxirane, 2-phenyl-3-(phenylsulfonyl)-
CID 11623059
US8815951, Epoxide Hydrolase Inhibitor 11
CID 86766827
2-(4-Methanesulfonylphenyl)-2-methyloxirane
CID 62773377
(2R,3R,5R)-5-methyl-3-(4-methylphenyl)sulfonyl-2-[4-(trifluoromethyl)phenyl]oxolane
CID 139047866
4-Methyl-3-(4-methylphenyl)sulfonyl-2-phenyl-2,5-dihydrofuran
CID 11141555

Frequently Asked Questions

What is the IUPAC name of (2R,3R)-2-(benzenesulfonyl)-3-(4-tert-butylphenyl)oxirane?
The IUPAC name of (2R,3R)-2-(benzenesulfonyl)-3-(4-tert-butylphenyl)oxirane (CID 24763889) is (2R,3R)-2-(benzenesulfonyl)-3-(4-tert-butylphenyl)oxirane.
What is the SMILES notation for (2R,3R)-2-(benzenesulfonyl)-3-(4-tert-butylphenyl)oxirane?
The canonical SMILES for (2R,3R)-2-(benzenesulfonyl)-3-(4-tert-butylphenyl)oxirane is CC(C)(C)c1ccc([C@H]2O[C@@H]2S(=O)(=O)c2ccccc2)cc1.
What is the InChIKey of (2R,3R)-2-(benzenesulfonyl)-3-(4-tert-butylphenyl)oxirane?
The InChIKey is QCGCKHTZPKVVIC-IAGOWNOFSA-N. The full InChI is InChI=1S/C18H20O3S/c1-18(2,3)14-11-9-13(10-12-14)16-17(21-16)22(19,20)15-7-5-4-6-8-15/h4-12,16-17H,1-3H3/t16-,17-/m1/s1.
What are the key properties of (2R,3R)-2-(benzenesulfonyl)-3-(4-tert-butylphenyl)oxirane?
(2R,3R)-2-(benzenesulfonyl)-3-(4-tert-butylphenyl)oxirane has a molecular weight of 316.42 g/mol, XLogP of 3.86, 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-tert-butylphenyl)oxirane is sourced from PubChem (CID 24763889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).