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

C16H13ClF2O4S — CID 54577621

IUPAC[3-(2-chlorophenyl)-2-(2,4-difluorophenyl)oxiran-2-yl]methyl methanesulfonate
SMILESCS(=O)(=O)OCC1(c2ccc(F)cc2F)OC1c1ccccc1Cl
InChIInChI=1S/C16H13ClF2O4S/c1-24(20,21)22-9-16(12-7-6-10(18)8-14(12)19)15(23-16)11-4-2-3-5-13(11)17/h2-8,15H,9H2,1H3
InChIKeyOEOHOGZJBWONNR-UHFFFAOYSA-N
MW374.79 g/mol
LogP3.56
Rot. Bonds5

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

[3-(2-chlorophenyl)-2-(2,4-difluorophenyl)oxiran-2-yl]methyl methanesulfonate (PubChem CID 54577621) has the molecular formula C16H13ClF2O4S and a molecular weight of 374.79 g/mol. Its IUPAC name is [3-(2-chlorophenyl)-2-(2,4-difluorophenyl)oxiran-2-yl]methyl methanesulfonate.

Molecular Properties

Compound Name[3-(2-chlorophenyl)-2-(2,4-difluorophenyl)oxiran-2-yl]methyl methanesulfonate
PubChem CID54577621
Molecular FormulaC16H13ClF2O4S
Molecular Weight374.79 g/mol
Exact Mass374.02
IUPAC Name[3-(2-chlorophenyl)-2-(2,4-difluorophenyl)oxiran-2-yl]methyl methanesulfonate
SMILESCS(=O)(=O)OCC1(c2ccc(F)cc2F)OC1c1ccccc1Cl
InChIInChI=1S/C16H13ClF2O4S/c1-24(20,21)22-9-16(12-7-6-10(18)8-14(12)19)15(23-16)11-4-2-3-5-13(11)17/h2-8,15H,9H2,1H3
InChIKeyOEOHOGZJBWONNR-UHFFFAOYSA-N
XLogP3.56
TPSA55.90 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.79
LogP ≤ 53.56
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'}

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Related Compounds

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
[3-(2-Chlorophenyl)-2-(4-fluorophenyl)oxiran-2-yl]methyl methanesulfonate
CID 11175732
(2R,3R)-3-(2,4-difluorophenyl)-3,4-epoxy-2-butyl methanesulfonate
CID 11680698
[(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
1-[3-(4-Fluorophenyl)-2-[3-(trifluoromethyl)phenyl]oxiran-2-yl]ethyl methanesulfonate
CID 21750063
3-(2-Chlorophenyl)-2-(4-fluorophenyl)-2-methyloxirane
CID 22364625
1-[2-(2,4-Difluorophenyl)oxiran-2-yl]ethyl methanesulfonate
CID 22494907

Frequently Asked Questions

What is the IUPAC name of [3-(2-chlorophenyl)-2-(2,4-difluorophenyl)oxiran-2-yl]methyl methanesulfonate?
The IUPAC name of [3-(2-chlorophenyl)-2-(2,4-difluorophenyl)oxiran-2-yl]methyl methanesulfonate (CID 54577621) is [3-(2-chlorophenyl)-2-(2,4-difluorophenyl)oxiran-2-yl]methyl methanesulfonate.
What is the SMILES notation for [3-(2-chlorophenyl)-2-(2,4-difluorophenyl)oxiran-2-yl]methyl methanesulfonate?
The canonical SMILES for [3-(2-chlorophenyl)-2-(2,4-difluorophenyl)oxiran-2-yl]methyl methanesulfonate is CS(=O)(=O)OCC1(c2ccc(F)cc2F)OC1c1ccccc1Cl.
What is the InChIKey of [3-(2-chlorophenyl)-2-(2,4-difluorophenyl)oxiran-2-yl]methyl methanesulfonate?
The InChIKey is OEOHOGZJBWONNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13ClF2O4S/c1-24(20,21)22-9-16(12-7-6-10(18)8-14(12)19)15(23-16)11-4-2-3-5-13(11)17/h2-8,15H,9H2,1H3.
What are the key properties of [3-(2-chlorophenyl)-2-(2,4-difluorophenyl)oxiran-2-yl]methyl methanesulfonate?
[3-(2-chlorophenyl)-2-(2,4-difluorophenyl)oxiran-2-yl]methyl methanesulfonate has a molecular weight of 374.79 g/mol, XLogP of 3.56, 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-(2,4-difluorophenyl)oxiran-2-yl]methyl methanesulfonate is sourced from PubChem (CID 54577621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).