2-(4-methylphenyl)sulfonyl-3-(phenylmethoxymethyl)oxirane

C17H18O4S — CID 11130945

IUPAC2-(4-methylphenyl)sulfonyl-3-(phenylmethoxymethyl)oxirane
SMILESCc1ccc(S(=O)(=O)C2OC2COCc2ccccc2)cc1
InChIInChI=1S/C17H18O4S/c1-13-7-9-15(10-8-13)22(18,19)17-16(21-17)12-20-11-14-5-3-2-4-6-14/h2-10,16-17H,11-12H2,1H3
InChIKeyFTQGJRNNIOSEMA-UHFFFAOYSA-N
MW318.39 g/mol
LogP2.71
Rot. Bonds6

About 2-(4-methylphenyl)sulfonyl-3-(phenylmethoxymethyl)oxirane

2-(4-methylphenyl)sulfonyl-3-(phenylmethoxymethyl)oxirane (PubChem CID 11130945) has the molecular formula C17H18O4S and a molecular weight of 318.39 g/mol. Its IUPAC name is 2-(4-methylphenyl)sulfonyl-3-(phenylmethoxymethyl)oxirane.

Molecular Properties

Compound Name2-(4-methylphenyl)sulfonyl-3-(phenylmethoxymethyl)oxirane
PubChem CID11130945
Molecular FormulaC17H18O4S
Molecular Weight318.39 g/mol
Exact Mass318.09
IUPAC Name2-(4-methylphenyl)sulfonyl-3-(phenylmethoxymethyl)oxirane
SMILESCc1ccc(S(=O)(=O)C2OC2COCc2ccccc2)cc1
InChIInChI=1S/C17H18O4S/c1-13-7-9-15(10-8-13)22(18,19)17-16(21-17)12-20-11-14-5-3-2-4-6-14/h2-10,16-17H,11-12H2,1H3
InChIKeyFTQGJRNNIOSEMA-UHFFFAOYSA-N
XLogP2.71
TPSA55.90 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.39
LogP ≤ 52.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-(4-methylphenyl)sulfonyl-3-(phenylmethoxymethyl)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

Benzyl 3-[(4-methylphenyl)sulfonyl]propanoate
CID 891523
4-(Isopropylsulfonyl)benzyl 3-[(4-methylphenyl)sulfonyl]propanoate
CID 1300413
US8815951, Epoxide Hydrolase Inhibitor 4
CID 86766822
(2R)-3-(Benzyloxy)-2-hydroxypropyl 4-methylbenzene-1-sulfonate
CID 13644871
Thiophene, tetrahydro-3,4-dibenzyloxy-, 1,1-dioxide, (Z)-
CID 3053243
Thiophene, tetrahydro-3,4-dibenzyloxy-, 1,1-dioxide, (E)-
CID 3053244
2-(4-Methanesulfonylphenyl)oxirane
CID 16792009
2-Fluorobenzyl 3-[(4-methylphenyl)sulfonyl]propanoate
CID 2221601
(4-Methylsulfanylphenyl)methyl 3-(4-methylphenyl)sulfonylpropanoate
CID 24325396
(1R)-3-(benzenesulfonyl)-1-[(2R,5R)-5-(phenylmethoxymethyl)oxolan-2-yl]propan-1-ol
CID 44264640
1-methylsulfonyl-4-[(1R,2S)-1,2,3-trimethoxypropyl]benzene
CID 56659316
(1R,2S)-1,3-dimethoxy-1-(4-methylsulfonylphenyl)propan-2-ol
CID 56665069

Frequently Asked Questions

What is the IUPAC name of 2-(4-methylphenyl)sulfonyl-3-(phenylmethoxymethyl)oxirane?
The IUPAC name of 2-(4-methylphenyl)sulfonyl-3-(phenylmethoxymethyl)oxirane (CID 11130945) is 2-(4-methylphenyl)sulfonyl-3-(phenylmethoxymethyl)oxirane.
What is the SMILES notation for 2-(4-methylphenyl)sulfonyl-3-(phenylmethoxymethyl)oxirane?
The canonical SMILES for 2-(4-methylphenyl)sulfonyl-3-(phenylmethoxymethyl)oxirane is Cc1ccc(S(=O)(=O)C2OC2COCc2ccccc2)cc1.
What is the InChIKey of 2-(4-methylphenyl)sulfonyl-3-(phenylmethoxymethyl)oxirane?
The InChIKey is FTQGJRNNIOSEMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18O4S/c1-13-7-9-15(10-8-13)22(18,19)17-16(21-17)12-20-11-14-5-3-2-4-6-14/h2-10,16-17H,11-12H2,1H3.
What are the key properties of 2-(4-methylphenyl)sulfonyl-3-(phenylmethoxymethyl)oxirane?
2-(4-methylphenyl)sulfonyl-3-(phenylmethoxymethyl)oxirane has a molecular weight of 318.39 g/mol, XLogP of 2.71, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methylphenyl)sulfonyl-3-(phenylmethoxymethyl)oxirane is sourced from PubChem (CID 11130945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).