(2R,3R)-2-(benzenesulfonyl)-3-(4-propan-2-ylphenyl)oxirane

C17H18O3S — CID 135055182

IUPAC(2R,3R)-2-(benzenesulfonyl)-3-(4-propan-2-ylphenyl)oxirane
SMILESCC(C)c1ccc([C@H]2O[C@@H]2S(=O)(=O)c2ccccc2)cc1
InChIInChI=1S/C17H18O3S/c1-12(2)13-8-10-14(11-9-13)16-17(20-16)21(18,19)15-6-4-3-5-7-15/h3-12,16-17H,1-2H3/t16-,17-/m1/s1
InChIKeyBAVHAMBZPAWGNW-IAGOWNOFSA-N
MW302.40 g/mol
LogP3.68
Rot. Bonds4

About (2R,3R)-2-(benzenesulfonyl)-3-(4-propan-2-ylphenyl)oxirane

(2R,3R)-2-(benzenesulfonyl)-3-(4-propan-2-ylphenyl)oxirane (PubChem CID 135055182) has the molecular formula C17H18O3S and a molecular weight of 302.40 g/mol. Its IUPAC name is (2R,3R)-2-(benzenesulfonyl)-3-(4-propan-2-ylphenyl)oxirane.

Molecular Properties

Compound Name(2R,3R)-2-(benzenesulfonyl)-3-(4-propan-2-ylphenyl)oxirane
PubChem CID135055182
Molecular FormulaC17H18O3S
Molecular Weight302.40 g/mol
Exact Mass302.10
IUPAC Name(2R,3R)-2-(benzenesulfonyl)-3-(4-propan-2-ylphenyl)oxirane
SMILESCC(C)c1ccc([C@H]2O[C@@H]2S(=O)(=O)c2ccccc2)cc1
InChIInChI=1S/C17H18O3S/c1-12(2)13-8-10-14(11-9-13)16-17(20-16)21(18,19)15-6-4-3-5-7-15/h3-12,16-17H,1-2H3/t16-,17-/m1/s1
InChIKeyBAVHAMBZPAWGNW-IAGOWNOFSA-N
XLogP3.68
TPSA46.67 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.40
LogP ≤ 53.68
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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Frequently Asked Questions

What is the IUPAC name of (2R,3R)-2-(benzenesulfonyl)-3-(4-propan-2-ylphenyl)oxirane?
The IUPAC name of (2R,3R)-2-(benzenesulfonyl)-3-(4-propan-2-ylphenyl)oxirane (CID 135055182) is (2R,3R)-2-(benzenesulfonyl)-3-(4-propan-2-ylphenyl)oxirane.
What is the SMILES notation for (2R,3R)-2-(benzenesulfonyl)-3-(4-propan-2-ylphenyl)oxirane?
The canonical SMILES for (2R,3R)-2-(benzenesulfonyl)-3-(4-propan-2-ylphenyl)oxirane is CC(C)c1ccc([C@H]2O[C@@H]2S(=O)(=O)c2ccccc2)cc1.
What is the InChIKey of (2R,3R)-2-(benzenesulfonyl)-3-(4-propan-2-ylphenyl)oxirane?
The InChIKey is BAVHAMBZPAWGNW-IAGOWNOFSA-N. The full InChI is InChI=1S/C17H18O3S/c1-12(2)13-8-10-14(11-9-13)16-17(20-16)21(18,19)15-6-4-3-5-7-15/h3-12,16-17H,1-2H3/t16-,17-/m1/s1.
What are the key properties of (2R,3R)-2-(benzenesulfonyl)-3-(4-propan-2-ylphenyl)oxirane?
(2R,3R)-2-(benzenesulfonyl)-3-(4-propan-2-ylphenyl)oxirane has a molecular weight of 302.40 g/mol, XLogP of 3.68, 4 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-propan-2-ylphenyl)oxirane is sourced from PubChem (CID 135055182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).