3-(2,4-difluorophenyl)propyl methanesulfonate

C10H12F2O3S — CID 58020486

IUPAC3-(2,4-difluorophenyl)propyl methanesulfonate
SMILESCS(=O)(=O)OCCCc1ccc(F)cc1F
InChIInChI=1S/C10H12F2O3S/c1-16(13,14)15-6-2-3-8-4-5-9(11)7-10(8)12/h4-5,7H,2-3,6H2,1H3
InChIKeyMCJHYAQOTSDEKS-UHFFFAOYSA-N
MW250.27 g/mol
LogP1.87
Rot. Bonds5

About 3-(2,4-difluorophenyl)propyl methanesulfonate

3-(2,4-difluorophenyl)propyl methanesulfonate (PubChem CID 58020486) has the molecular formula C10H12F2O3S and a molecular weight of 250.27 g/mol. Its IUPAC name is 3-(2,4-difluorophenyl)propyl methanesulfonate.

Molecular Properties

Compound Name3-(2,4-difluorophenyl)propyl methanesulfonate
PubChem CID58020486
Molecular FormulaC10H12F2O3S
Molecular Weight250.27 g/mol
Exact Mass250.05
IUPAC Name3-(2,4-difluorophenyl)propyl methanesulfonate
SMILESCS(=O)(=O)OCCCc1ccc(F)cc1F
InChIInChI=1S/C10H12F2O3S/c1-16(13,14)15-6-2-3-8-4-5-9(11)7-10(8)12/h4-5,7H,2-3,6H2,1H3
InChIKeyMCJHYAQOTSDEKS-UHFFFAOYSA-N
XLogP1.87
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.27
LogP ≤ 51.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

3-(6-fluoro-1H-indol-2-yl)propyl methanesulfonate
CID 22735785
2-[4-(1,3-dioxolan-2-yl)-2-fluorophenyl]ethyl methanesulfonate
CID 146523564
2,4-difluoro-1-pentylbenzene
CID 20770613
2-(4-fluorophenyl)ethyl methanesulfonate
CID 15036433
5-(2,4-difluorophenyl)pentan-2-ol
CID 64516740
4-(2,4-difluorophenyl)butan-2-one
CID 62197971
3-(2-bromophenyl)propyl methanesulfonate
CID 15364879
3-(2-ethoxyphenyl)propyl methanesulfonate
CID 19688465
3-[1-(4-fluorophenyl)indol-3-yl]propyl methanesulfonate
CID 10315672
4-[5-chloro-1-(4-fluorophenyl)indol-3-yl]butyl methanesulfonate
CID 10524762
4-(5-fluoro-2-oxo-1,3-dihydroindol-3-yl)butyl methanesulfonate
CID 86615155
2-[2-(2,4-difluorophenyl)ethoxy]ethanamine
CID 65300666

Frequently Asked Questions

What is the IUPAC name of 3-(2,4-difluorophenyl)propyl methanesulfonate?
The IUPAC name of 3-(2,4-difluorophenyl)propyl methanesulfonate (CID 58020486) is 3-(2,4-difluorophenyl)propyl methanesulfonate.
What is the SMILES notation for 3-(2,4-difluorophenyl)propyl methanesulfonate?
The canonical SMILES for 3-(2,4-difluorophenyl)propyl methanesulfonate is CS(=O)(=O)OCCCc1ccc(F)cc1F.
What is the InChIKey of 3-(2,4-difluorophenyl)propyl methanesulfonate?
The InChIKey is MCJHYAQOTSDEKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12F2O3S/c1-16(13,14)15-6-2-3-8-4-5-9(11)7-10(8)12/h4-5,7H,2-3,6H2,1H3.
What are the key properties of 3-(2,4-difluorophenyl)propyl methanesulfonate?
3-(2,4-difluorophenyl)propyl methanesulfonate has a molecular weight of 250.27 g/mol, XLogP of 1.87, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,4-difluorophenyl)propyl methanesulfonate is sourced from PubChem (CID 58020486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).