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

C17H17FO4S — CID 19811988

IUPAC[2-(4-fluorophenyl)-3-(2-methylphenyl)oxiran-2-yl]methyl methanesulfonate
SMILESCc1ccccc1C1OC1(COS(C)(=O)=O)c1ccc(F)cc1
InChIInChI=1S/C17H17FO4S/c1-12-5-3-4-6-15(12)16-17(22-16,11-21-23(2,19)20)13-7-9-14(18)10-8-13/h3-10,16H,11H2,1-2H3
InChIKeyGCQGNUDGXVDFSZ-UHFFFAOYSA-N
MW336.38 g/mol
LogP3.08
Rot. Bonds5

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

[2-(4-fluorophenyl)-3-(2-methylphenyl)oxiran-2-yl]methyl methanesulfonate (PubChem CID 19811988) has the molecular formula C17H17FO4S and a molecular weight of 336.38 g/mol. Its IUPAC name is [2-(4-fluorophenyl)-3-(2-methylphenyl)oxiran-2-yl]methyl methanesulfonate.

Molecular Properties

Compound Name[2-(4-fluorophenyl)-3-(2-methylphenyl)oxiran-2-yl]methyl methanesulfonate
PubChem CID19811988
Molecular FormulaC17H17FO4S
Molecular Weight336.38 g/mol
Exact Mass336.08
IUPAC Name[2-(4-fluorophenyl)-3-(2-methylphenyl)oxiran-2-yl]methyl methanesulfonate
SMILESCc1ccccc1C1OC1(COS(C)(=O)=O)c1ccc(F)cc1
InChIInChI=1S/C17H17FO4S/c1-12-5-3-4-6-15(12)16-17(22-16,11-21-23(2,19)20)13-7-9-14(18)10-8-13/h3-10,16H,11H2,1-2H3
InChIKeyGCQGNUDGXVDFSZ-UHFFFAOYSA-N
XLogP3.08
TPSA55.90 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.38
LogP ≤ 53.08
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-5-ethyl-4-[(4-fluorophenyl)methoxy]oxathiole 2,2-dioxide
CID 25257437
5-Benzyl-5-ethyl-4-(p-tolylmethoxy)oxathiole 2,2-dioxide
CID 25257439
5-Benzyl-5-ethyl-4-[[4-(trifluoromethyl)phenyl]methoxy]oxathiole 2,2-dioxide
CID 25257893
5-Benzyl-4-benzyloxy-5-ethyl-oxathiole 2,2-dioxide
CID 25258113
5-Benzyl-4-benzyloxy-5-propyl-oxathiole 2,2-dioxide
CID 25256975
5-Benzyl-4-benzyloxy-5-isopropyl-oxathiole 2,2-dioxide
CID 25256976
5-Benzyl-4-benzyloxy-5-methyl-oxathiole 2,2-dioxide
CID 25258114
5-Benzyl-4-benzyloxy-5-isobutyl-oxathiole 2,2-dioxide
CID 25258115
(3S)-3-{2-[(Methanesulfonyl)oxy]ethoxy}-4-(triphenylmethoxy)butyl methanesulfonate
CID 10209387
[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
[2-(4-Fluorophenyl)-3-[2-(trifluoromethyl)phenyl]oxiran-2-yl]methyl 4-methylbenzenesulfonate
CID 14535841

Frequently Asked Questions

What is the IUPAC name of [2-(4-fluorophenyl)-3-(2-methylphenyl)oxiran-2-yl]methyl methanesulfonate?
The IUPAC name of [2-(4-fluorophenyl)-3-(2-methylphenyl)oxiran-2-yl]methyl methanesulfonate (CID 19811988) is [2-(4-fluorophenyl)-3-(2-methylphenyl)oxiran-2-yl]methyl methanesulfonate.
What is the SMILES notation for [2-(4-fluorophenyl)-3-(2-methylphenyl)oxiran-2-yl]methyl methanesulfonate?
The canonical SMILES for [2-(4-fluorophenyl)-3-(2-methylphenyl)oxiran-2-yl]methyl methanesulfonate is Cc1ccccc1C1OC1(COS(C)(=O)=O)c1ccc(F)cc1.
What is the InChIKey of [2-(4-fluorophenyl)-3-(2-methylphenyl)oxiran-2-yl]methyl methanesulfonate?
The InChIKey is GCQGNUDGXVDFSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17FO4S/c1-12-5-3-4-6-15(12)16-17(22-16,11-21-23(2,19)20)13-7-9-14(18)10-8-13/h3-10,16H,11H2,1-2H3.
What are the key properties of [2-(4-fluorophenyl)-3-(2-methylphenyl)oxiran-2-yl]methyl methanesulfonate?
[2-(4-fluorophenyl)-3-(2-methylphenyl)oxiran-2-yl]methyl methanesulfonate has a molecular weight of 336.38 g/mol, XLogP of 3.08, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-fluorophenyl)-3-(2-methylphenyl)oxiran-2-yl]methyl methanesulfonate is sourced from PubChem (CID 19811988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).