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

C18H20O3S — CID 11758898

IUPAC(2S,3S)-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-/m0/s1
InChIKeyQCGCKHTZPKVVIC-IRXDYDNUSA-N
MW316.42 g/mol
LogP3.86
Rot. Bonds3

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

(2S,3S)-2-(benzenesulfonyl)-3-(4-tert-butylphenyl)oxirane (PubChem CID 11758898) has the molecular formula C18H20O3S and a molecular weight of 316.42 g/mol. Its IUPAC name is (2S,3S)-2-(benzenesulfonyl)-3-(4-tert-butylphenyl)oxirane.

Molecular Properties

Compound Name(2S,3S)-2-(benzenesulfonyl)-3-(4-tert-butylphenyl)oxirane
PubChem CID11758898
Molecular FormulaC18H20O3S
Molecular Weight316.42 g/mol
Exact Mass316.11
IUPAC Name(2S,3S)-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-/m0/s1
InChIKeyQCGCKHTZPKVVIC-IRXDYDNUSA-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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Frequently Asked Questions

What is the IUPAC name of (2S,3S)-2-(benzenesulfonyl)-3-(4-tert-butylphenyl)oxirane?
The IUPAC name of (2S,3S)-2-(benzenesulfonyl)-3-(4-tert-butylphenyl)oxirane (CID 11758898) is (2S,3S)-2-(benzenesulfonyl)-3-(4-tert-butylphenyl)oxirane.
What is the SMILES notation for (2S,3S)-2-(benzenesulfonyl)-3-(4-tert-butylphenyl)oxirane?
The canonical SMILES for (2S,3S)-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 (2S,3S)-2-(benzenesulfonyl)-3-(4-tert-butylphenyl)oxirane?
The InChIKey is QCGCKHTZPKVVIC-IRXDYDNUSA-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-/m0/s1.
What are the key properties of (2S,3S)-2-(benzenesulfonyl)-3-(4-tert-butylphenyl)oxirane?
(2S,3S)-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 (2S,3S)-2-(benzenesulfonyl)-3-(4-tert-butylphenyl)oxirane is sourced from PubChem (CID 11758898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).