(2R,3R)-2-(benzenesulfonyl)-3-(3,5-ditert-butylphenyl)oxirane

C22H28O3S — CID 134999465

IUPAC(2R,3R)-2-(benzenesulfonyl)-3-(3,5-ditert-butylphenyl)oxirane
SMILESCC(C)(C)c1cc([C@H]2O[C@@H]2S(=O)(=O)c2ccccc2)cc(C(C)(C)C)c1
InChIInChI=1S/C22H28O3S/c1-21(2,3)16-12-15(13-17(14-16)22(4,5)6)19-20(25-19)26(23,24)18-10-8-7-9-11-18/h7-14,19-20H,1-6H3/t19-,20-/m1/s1
InChIKeyUTQSCJQDZPDCIY-WOJBJXKFSA-N
MW372.53 g/mol
LogP5.15
Rot. Bonds3

About (2R,3R)-2-(benzenesulfonyl)-3-(3,5-ditert-butylphenyl)oxirane

(2R,3R)-2-(benzenesulfonyl)-3-(3,5-ditert-butylphenyl)oxirane (PubChem CID 134999465) has the molecular formula C22H28O3S and a molecular weight of 372.53 g/mol. Its IUPAC name is (2R,3R)-2-(benzenesulfonyl)-3-(3,5-ditert-butylphenyl)oxirane.

Molecular Properties

Compound Name(2R,3R)-2-(benzenesulfonyl)-3-(3,5-ditert-butylphenyl)oxirane
PubChem CID134999465
Molecular FormulaC22H28O3S
Molecular Weight372.53 g/mol
Exact Mass372.18
IUPAC Name(2R,3R)-2-(benzenesulfonyl)-3-(3,5-ditert-butylphenyl)oxirane
SMILESCC(C)(C)c1cc([C@H]2O[C@@H]2S(=O)(=O)c2ccccc2)cc(C(C)(C)C)c1
InChIInChI=1S/C22H28O3S/c1-21(2,3)16-12-15(13-17(14-16)22(4,5)6)19-20(25-19)26(23,24)18-10-8-7-9-11-18/h7-14,19-20H,1-6H3/t19-,20-/m1/s1
InChIKeyUTQSCJQDZPDCIY-WOJBJXKFSA-N
XLogP5.15
TPSA46.67 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500372.53
LogP ≤ 55.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (2R,3R)-2-(benzenesulfonyl)-3-(3,5-ditert-butylphenyl)oxirane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2R,3R)-2-(benzenesulfonyl)-3-(3,5-ditert-butylphenyl)oxirane?
The IUPAC name of (2R,3R)-2-(benzenesulfonyl)-3-(3,5-ditert-butylphenyl)oxirane (CID 134999465) is (2R,3R)-2-(benzenesulfonyl)-3-(3,5-ditert-butylphenyl)oxirane.
What is the SMILES notation for (2R,3R)-2-(benzenesulfonyl)-3-(3,5-ditert-butylphenyl)oxirane?
The canonical SMILES for (2R,3R)-2-(benzenesulfonyl)-3-(3,5-ditert-butylphenyl)oxirane is CC(C)(C)c1cc([C@H]2O[C@@H]2S(=O)(=O)c2ccccc2)cc(C(C)(C)C)c1.
What is the InChIKey of (2R,3R)-2-(benzenesulfonyl)-3-(3,5-ditert-butylphenyl)oxirane?
The InChIKey is UTQSCJQDZPDCIY-WOJBJXKFSA-N. The full InChI is InChI=1S/C22H28O3S/c1-21(2,3)16-12-15(13-17(14-16)22(4,5)6)19-20(25-19)26(23,24)18-10-8-7-9-11-18/h7-14,19-20H,1-6H3/t19-,20-/m1/s1.
What are the key properties of (2R,3R)-2-(benzenesulfonyl)-3-(3,5-ditert-butylphenyl)oxirane?
(2R,3R)-2-(benzenesulfonyl)-3-(3,5-ditert-butylphenyl)oxirane has a molecular weight of 372.53 g/mol, XLogP of 5.15, 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-(3,5-ditert-butylphenyl)oxirane is sourced from PubChem (CID 134999465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).