[4-(4-chlorophenyl)-2-(4-fluorophenyl)butyl] methanesulfonate

C17H18ClFO3S — CID 23315427

IUPAC[4-(4-chlorophenyl)-2-(4-fluorophenyl)butyl] methanesulfonate
SMILESCS(=O)(=O)OCC(CCc1ccc(Cl)cc1)c1ccc(F)cc1
InChIInChI=1S/C17H18ClFO3S/c1-23(20,21)22-12-15(14-6-10-17(19)11-7-14)5-2-13-3-8-16(18)9-4-13/h3-4,6-11,15H,2,5,12H2,1H3
InChIKeyPEASYXLOQMURPR-UHFFFAOYSA-N
MW356.85 g/mol
LogP4.17
Rot. Bonds7

About [4-(4-chlorophenyl)-2-(4-fluorophenyl)butyl] methanesulfonate

[4-(4-chlorophenyl)-2-(4-fluorophenyl)butyl] methanesulfonate (PubChem CID 23315427) has the molecular formula C17H18ClFO3S and a molecular weight of 356.85 g/mol. Its IUPAC name is [4-(4-chlorophenyl)-2-(4-fluorophenyl)butyl] methanesulfonate.

Molecular Properties

Compound Name[4-(4-chlorophenyl)-2-(4-fluorophenyl)butyl] methanesulfonate
PubChem CID23315427
Molecular FormulaC17H18ClFO3S
Molecular Weight356.85 g/mol
Exact Mass356.06
IUPAC Name[4-(4-chlorophenyl)-2-(4-fluorophenyl)butyl] methanesulfonate
SMILESCS(=O)(=O)OCC(CCc1ccc(Cl)cc1)c1ccc(F)cc1
InChIInChI=1S/C17H18ClFO3S/c1-23(20,21)22-12-15(14-6-10-17(19)11-7-14)5-2-13-3-8-16(18)9-4-13/h3-4,6-11,15H,2,5,12H2,1H3
InChIKeyPEASYXLOQMURPR-UHFFFAOYSA-N
XLogP4.17
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.85
LogP ≤ 54.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-(4-Chlorophenyl)propyl methanesulfonate
CID 13079705
2-(2,4-Dichlorophenyl)-pentanol methane-sulphonate
CID 21499629
4,4-Bis(3-fluorophenyl)butyl methanesulfonate
CID 14253838
4,4-Bis(4-fluorophenyl)butyl methanesulfonate
CID 14253839
2-[4-(3-Chloro-4-fluorophenyl)phenyl]ethyl methanesulfonate
CID 17840698
1-Chloro-2-fluoro-4-[4-(4-methoxybutyl)cyclohexyl]benzene
CID 20084045
1-Chloro-2-fluoro-4-[4-(3-methoxypropyl)cyclohexyl]benzene
CID 20084080
1-Chloro-4-[4-(4-ethoxybutyl)cyclohexyl]-2-fluorobenzene
CID 20084102
1-Chloro-2-fluoro-4-[4-[4-(4-methoxybutyl)cyclohexyl]phenyl]benzene
CID 20084120
1-Chloro-2-fluoro-4-[4-(5-methoxypentyl)cyclohexyl]benzene
CID 20084122
[2-(2,4-Dichlorophenyl)-3-(4-fluorophenyl)propyl] methanesulfonate
CID 21499633
4-(4-Chlorophenyl)-3-(3-fluorophenyl)-2-butanol
CID 22270498

Frequently Asked Questions

What is the IUPAC name of [4-(4-chlorophenyl)-2-(4-fluorophenyl)butyl] methanesulfonate?
The IUPAC name of [4-(4-chlorophenyl)-2-(4-fluorophenyl)butyl] methanesulfonate (CID 23315427) is [4-(4-chlorophenyl)-2-(4-fluorophenyl)butyl] methanesulfonate.
What is the SMILES notation for [4-(4-chlorophenyl)-2-(4-fluorophenyl)butyl] methanesulfonate?
The canonical SMILES for [4-(4-chlorophenyl)-2-(4-fluorophenyl)butyl] methanesulfonate is CS(=O)(=O)OCC(CCc1ccc(Cl)cc1)c1ccc(F)cc1.
What is the InChIKey of [4-(4-chlorophenyl)-2-(4-fluorophenyl)butyl] methanesulfonate?
The InChIKey is PEASYXLOQMURPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18ClFO3S/c1-23(20,21)22-12-15(14-6-10-17(19)11-7-14)5-2-13-3-8-16(18)9-4-13/h3-4,6-11,15H,2,5,12H2,1H3.
What are the key properties of [4-(4-chlorophenyl)-2-(4-fluorophenyl)butyl] methanesulfonate?
[4-(4-chlorophenyl)-2-(4-fluorophenyl)butyl] methanesulfonate has a molecular weight of 356.85 g/mol, XLogP of 4.17, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-chlorophenyl)-2-(4-fluorophenyl)butyl] methanesulfonate is sourced from PubChem (CID 23315427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).