2-[(2-chlorophenyl)-(4-fluorophenyl)methoxy]ethyl methanesulfonate

C16H16ClFO4S — CID 54558958

IUPAC2-[(2-chlorophenyl)-(4-fluorophenyl)methoxy]ethyl methanesulfonate
SMILESCS(=O)(=O)OCCOC(c1ccc(F)cc1)c1ccccc1Cl
InChIInChI=1S/C16H16ClFO4S/c1-23(19,20)22-11-10-21-16(12-6-8-13(18)9-7-12)14-4-2-3-5-15(14)17/h2-9,16H,10-11H2,1H3
InChIKeyZPECLCDIPNEBFA-UHFFFAOYSA-N
MW358.82 g/mol
LogP3.56
Rot. Bonds7

About 2-[(2-chlorophenyl)-(4-fluorophenyl)methoxy]ethyl methanesulfonate

2-[(2-chlorophenyl)-(4-fluorophenyl)methoxy]ethyl methanesulfonate (PubChem CID 54558958) has the molecular formula C16H16ClFO4S and a molecular weight of 358.82 g/mol. Its IUPAC name is 2-[(2-chlorophenyl)-(4-fluorophenyl)methoxy]ethyl methanesulfonate.

Molecular Properties

Compound Name2-[(2-chlorophenyl)-(4-fluorophenyl)methoxy]ethyl methanesulfonate
PubChem CID54558958
Molecular FormulaC16H16ClFO4S
Molecular Weight358.82 g/mol
Exact Mass358.04
IUPAC Name2-[(2-chlorophenyl)-(4-fluorophenyl)methoxy]ethyl methanesulfonate
SMILESCS(=O)(=O)OCCOC(c1ccc(F)cc1)c1ccccc1Cl
InChIInChI=1S/C16H16ClFO4S/c1-23(19,20)22-11-10-21-16(12-6-8-13(18)9-7-12)14-4-2-3-5-15(14)17/h2-9,16H,10-11H2,1H3
InChIKeyZPECLCDIPNEBFA-UHFFFAOYSA-N
XLogP3.56
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.82
LogP ≤ 53.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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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
[6-(2-chlorophenyl)-3,6-dihydro-2H-pyran-4-yl] trifluoromethanesulfonate
CID 154711873
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1-(2-Chlorophenyl)-1,2-ethanediol dimethanesulfonate
CID 135056231
[3-(2-Chlorophenyl)-2-(4-fluorophenyl)oxiran-2-yl]methyl methanesulfonate
CID 11175732
(2S)-2beta-(4-Chlorophenyl)-3-[1-(trifluoromethylsulfonyloxy)ethylidene]-5beta-phenyltetrahydrofuran
CID 11858517
4-[(2-Chloro-6-fluorophenyl)methoxy]-2-phenyloxolane
CID 21326664
2-(2-Chlorophenyl)-3-(4-fluorophenyl)oxirane
CID 21651683
1-Chloro-2-[2-fluoroethoxy(phenyl)methyl]benzene
CID 22164157
[2-(2,4-Dichlorophenyl)-2-[(2-fluorophenyl)methoxy]pentyl] methanesulfonate
CID 23039685

Frequently Asked Questions

What is the IUPAC name of 2-[(2-chlorophenyl)-(4-fluorophenyl)methoxy]ethyl methanesulfonate?
The IUPAC name of 2-[(2-chlorophenyl)-(4-fluorophenyl)methoxy]ethyl methanesulfonate (CID 54558958) is 2-[(2-chlorophenyl)-(4-fluorophenyl)methoxy]ethyl methanesulfonate.
What is the SMILES notation for 2-[(2-chlorophenyl)-(4-fluorophenyl)methoxy]ethyl methanesulfonate?
The canonical SMILES for 2-[(2-chlorophenyl)-(4-fluorophenyl)methoxy]ethyl methanesulfonate is CS(=O)(=O)OCCOC(c1ccc(F)cc1)c1ccccc1Cl.
What is the InChIKey of 2-[(2-chlorophenyl)-(4-fluorophenyl)methoxy]ethyl methanesulfonate?
The InChIKey is ZPECLCDIPNEBFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16ClFO4S/c1-23(19,20)22-11-10-21-16(12-6-8-13(18)9-7-12)14-4-2-3-5-15(14)17/h2-9,16H,10-11H2,1H3.
What are the key properties of 2-[(2-chlorophenyl)-(4-fluorophenyl)methoxy]ethyl methanesulfonate?
2-[(2-chlorophenyl)-(4-fluorophenyl)methoxy]ethyl methanesulfonate has a molecular weight of 358.82 g/mol, XLogP of 3.56, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-chlorophenyl)-(4-fluorophenyl)methoxy]ethyl methanesulfonate is sourced from PubChem (CID 54558958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).