[3-(2-chlorophenyl)-2-(4-fluorophenyl)oxiran-2-yl]methyl methanesulfonate

C16H14ClFO4S — CID 11175732

IUPAC[3-(2-chlorophenyl)-2-(4-fluorophenyl)oxiran-2-yl]methyl methanesulfonate
SMILESCS(=O)(=O)OCC1(c2ccc(F)cc2)OC1c1ccccc1Cl
InChIInChI=1S/C16H14ClFO4S/c1-23(19,20)21-10-16(11-6-8-12(18)9-7-11)15(22-16)13-4-2-3-5-14(13)17/h2-9,15H,10H2,1H3
InChIKeyABRCEVWLTCTNHE-UHFFFAOYSA-N
MW356.80 g/mol
LogP3.42
Rot. Bonds5

About [3-(2-chlorophenyl)-2-(4-fluorophenyl)oxiran-2-yl]methyl methanesulfonate

[3-(2-chlorophenyl)-2-(4-fluorophenyl)oxiran-2-yl]methyl methanesulfonate (PubChem CID 11175732) has the molecular formula C16H14ClFO4S and a molecular weight of 356.80 g/mol. Its IUPAC name is [3-(2-chlorophenyl)-2-(4-fluorophenyl)oxiran-2-yl]methyl methanesulfonate.

Molecular Properties

Compound Name[3-(2-chlorophenyl)-2-(4-fluorophenyl)oxiran-2-yl]methyl methanesulfonate
PubChem CID11175732
Molecular FormulaC16H14ClFO4S
Molecular Weight356.80 g/mol
Exact Mass356.03
IUPAC Name[3-(2-chlorophenyl)-2-(4-fluorophenyl)oxiran-2-yl]methyl methanesulfonate
SMILESCS(=O)(=O)OCC1(c2ccc(F)cc2)OC1c1ccccc1Cl
InChIInChI=1S/C16H14ClFO4S/c1-23(19,20)21-10-16(11-6-8-12(18)9-7-11)15(22-16)13-4-2-3-5-14(13)17/h2-9,15H,10H2,1H3
InChIKeyABRCEVWLTCTNHE-UHFFFAOYSA-N
XLogP3.42
TPSA55.90 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.80
LogP ≤ 53.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze [3-(2-chlorophenyl)-2-(4-fluorophenyl)oxiran-2-yl]methyl methanesulfonate 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

5-Benzyl-4-[(3-chlorophenyl)methoxy]-5-ethyl-oxathiole 2,2-dioxide
CID 25257441
5-Benzyl-4-[(4-chlorophenyl)methoxy]-5-ethyl-oxathiole 2,2-dioxide
CID 25257894
5-Benzyl-4-[(2-chlorophenyl)methoxy]-5-ethyl-oxathiole 2,2-dioxide
CID 25257896
[3-(2-Chlorophenyl)-2-(4-fluorophenyl)oxiran-2-yl]methanol
CID 14693340
[6-(2-chlorophenyl)-3,6-dihydro-2H-pyran-4-yl] trifluoromethanesulfonate
CID 154711873
2-[1-(2-Chlorophenyl)ethenyl]-2-(2,4-difluorophenyl)oxirane
CID 10780024
2-(2-Chlorophenyl)-2-(4-fluorophenyl)oxirane
CID 13518476
[(2R,3S)-3-(2-Chlorophenyl)-2-(4-fluorophenyl)oxiran-2-yl]methanol
CID 14693341
[3-(2-Chlorophenyl)-2-(2-fluorophenyl)oxiran-2-yl]methanol
CID 17959683
[2-(4-Fluorophenyl)-3-(2-methylphenyl)oxiran-2-yl]methyl methanesulfonate
CID 19811988
2-(2-Chlorophenyl)-3-(4-fluorophenyl)oxirane
CID 21651683
3-(2-Chlorophenyl)-2-(4-fluorophenyl)-2-methyloxirane
CID 22364625

Frequently Asked Questions

What is the IUPAC name of [3-(2-chlorophenyl)-2-(4-fluorophenyl)oxiran-2-yl]methyl methanesulfonate?
The IUPAC name of [3-(2-chlorophenyl)-2-(4-fluorophenyl)oxiran-2-yl]methyl methanesulfonate (CID 11175732) is [3-(2-chlorophenyl)-2-(4-fluorophenyl)oxiran-2-yl]methyl methanesulfonate.
What is the SMILES notation for [3-(2-chlorophenyl)-2-(4-fluorophenyl)oxiran-2-yl]methyl methanesulfonate?
The canonical SMILES for [3-(2-chlorophenyl)-2-(4-fluorophenyl)oxiran-2-yl]methyl methanesulfonate is CS(=O)(=O)OCC1(c2ccc(F)cc2)OC1c1ccccc1Cl.
What is the InChIKey of [3-(2-chlorophenyl)-2-(4-fluorophenyl)oxiran-2-yl]methyl methanesulfonate?
The InChIKey is ABRCEVWLTCTNHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14ClFO4S/c1-23(19,20)21-10-16(11-6-8-12(18)9-7-11)15(22-16)13-4-2-3-5-14(13)17/h2-9,15H,10H2,1H3.
What are the key properties of [3-(2-chlorophenyl)-2-(4-fluorophenyl)oxiran-2-yl]methyl methanesulfonate?
[3-(2-chlorophenyl)-2-(4-fluorophenyl)oxiran-2-yl]methyl methanesulfonate has a molecular weight of 356.80 g/mol, XLogP of 3.42, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(2-chlorophenyl)-2-(4-fluorophenyl)oxiran-2-yl]methyl methanesulfonate is sourced from PubChem (CID 11175732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).