(2S,3S)-2-(4-methylphenyl)sulfonyl-3-(2,4,6-trimethylphenyl)oxirane

C18H20O3S — CID 71411447

IUPAC(2S,3S)-2-(4-methylphenyl)sulfonyl-3-(2,4,6-trimethylphenyl)oxirane
SMILESCc1ccc(S(=O)(=O)[C@@H]2O[C@H]2c2c(C)cc(C)cc2C)cc1
InChIInChI=1S/C18H20O3S/c1-11-5-7-15(8-6-11)22(19,20)18-17(21-18)16-13(3)9-12(2)10-14(16)4/h5-10,17-18H,1-4H3/t17-,18-/m0/s1
InChIKeyZJNQQDYHIUYFST-ROUUACIJSA-N
MW316.42 g/mol
LogP3.79
Rot. Bonds3

About (2S,3S)-2-(4-methylphenyl)sulfonyl-3-(2,4,6-trimethylphenyl)oxirane

(2S,3S)-2-(4-methylphenyl)sulfonyl-3-(2,4,6-trimethylphenyl)oxirane (PubChem CID 71411447) has the molecular formula C18H20O3S and a molecular weight of 316.42 g/mol. Its IUPAC name is (2S,3S)-2-(4-methylphenyl)sulfonyl-3-(2,4,6-trimethylphenyl)oxirane.

Molecular Properties

Compound Name(2S,3S)-2-(4-methylphenyl)sulfonyl-3-(2,4,6-trimethylphenyl)oxirane
PubChem CID71411447
Molecular FormulaC18H20O3S
Molecular Weight316.42 g/mol
Exact Mass316.11
IUPAC Name(2S,3S)-2-(4-methylphenyl)sulfonyl-3-(2,4,6-trimethylphenyl)oxirane
SMILESCc1ccc(S(=O)(=O)[C@@H]2O[C@H]2c2c(C)cc(C)cc2C)cc1
InChIInChI=1S/C18H20O3S/c1-11-5-7-15(8-6-11)22(19,20)18-17(21-18)16-13(3)9-12(2)10-14(16)4/h5-10,17-18H,1-4H3/t17-,18-/m0/s1
InChIKeyZJNQQDYHIUYFST-ROUUACIJSA-N
XLogP3.79
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 ≤ 53.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (2S,3S)-2-(4-methylphenyl)sulfonyl-3-(2,4,6-trimethylphenyl)oxirane with MolForge

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

Launch Full Analysis

Related Compounds

(2S,3S)-2-(4-methylphenyl)sulfonyl-3-phenyloxirane
CID 102316632
(2R,3R)-2-(benzenesulfonyl)-3-(4-methylphenyl)oxirane
CID 135001050
(2S,3R)-2-(4-methylphenyl)sulfonyl-3-pentyloxirane
CID 15316045
(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-(4-methylphenyl)sulfonyloxane-3,4,5-triol
CID 131866199
4-methyl-N-[(2,4,6-trimethylphenyl)methylidene]benzenesulfonamide
CID 86015739
benzene;4-methylbenzenesulfonic acid
CID 22637252
4-methyl-N-[methyl-oxo-(2,4,6-trimethylphenyl)-λ6-sulfanylidene]benzenesulfonamide
CID 11163963
1,3,5-trimethyl-2-(3-methylphenyl)sulfonylbenzene
CID 5134322
4-methylbenzenesulfonate;phenyl-(2,4,6-trimethylphenyl)iodanium
CID 172789207
4-methyl-N-[oxo-phenyl-(2,4,6-trimethylphenyl)-λ6-sulfanylidene]benzenesulfonamide
CID 15890169
CID 10623150
CID 10623150
4-methylbenzenesulfonic acid
CID 157221593

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-2-(4-methylphenyl)sulfonyl-3-(2,4,6-trimethylphenyl)oxirane?
The IUPAC name of (2S,3S)-2-(4-methylphenyl)sulfonyl-3-(2,4,6-trimethylphenyl)oxirane (CID 71411447) is (2S,3S)-2-(4-methylphenyl)sulfonyl-3-(2,4,6-trimethylphenyl)oxirane.
What is the SMILES notation for (2S,3S)-2-(4-methylphenyl)sulfonyl-3-(2,4,6-trimethylphenyl)oxirane?
The canonical SMILES for (2S,3S)-2-(4-methylphenyl)sulfonyl-3-(2,4,6-trimethylphenyl)oxirane is Cc1ccc(S(=O)(=O)[C@@H]2O[C@H]2c2c(C)cc(C)cc2C)cc1.
What is the InChIKey of (2S,3S)-2-(4-methylphenyl)sulfonyl-3-(2,4,6-trimethylphenyl)oxirane?
The InChIKey is ZJNQQDYHIUYFST-ROUUACIJSA-N. The full InChI is InChI=1S/C18H20O3S/c1-11-5-7-15(8-6-11)22(19,20)18-17(21-18)16-13(3)9-12(2)10-14(16)4/h5-10,17-18H,1-4H3/t17-,18-/m0/s1.
What are the key properties of (2S,3S)-2-(4-methylphenyl)sulfonyl-3-(2,4,6-trimethylphenyl)oxirane?
(2S,3S)-2-(4-methylphenyl)sulfonyl-3-(2,4,6-trimethylphenyl)oxirane has a molecular weight of 316.42 g/mol, XLogP of 3.79, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-2-(4-methylphenyl)sulfonyl-3-(2,4,6-trimethylphenyl)oxirane is sourced from PubChem (CID 71411447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).