3-(2-chloro-4-fluorophenyl)propyl methanesulfonate

C10H12ClFO3S — CID 59125352

IUPAC3-(2-chloro-4-fluorophenyl)propyl methanesulfonate
SMILESCS(=O)(=O)OCCCc1ccc(F)cc1Cl
InChIInChI=1S/C10H12ClFO3S/c1-16(13,14)15-6-2-3-8-4-5-9(12)7-10(8)11/h4-5,7H,2-3,6H2,1H3
InChIKeyFTUKCDNJRYGCAL-UHFFFAOYSA-N
MW266.72 g/mol
LogP2.39
Rot. Bonds5

About 3-(2-chloro-4-fluorophenyl)propyl methanesulfonate

3-(2-chloro-4-fluorophenyl)propyl methanesulfonate (PubChem CID 59125352) has the molecular formula C10H12ClFO3S and a molecular weight of 266.72 g/mol. Its IUPAC name is 3-(2-chloro-4-fluorophenyl)propyl methanesulfonate.

Molecular Properties

Compound Name3-(2-chloro-4-fluorophenyl)propyl methanesulfonate
PubChem CID59125352
Molecular FormulaC10H12ClFO3S
Molecular Weight266.72 g/mol
Exact Mass266.02
IUPAC Name3-(2-chloro-4-fluorophenyl)propyl methanesulfonate
SMILESCS(=O)(=O)OCCCc1ccc(F)cc1Cl
InChIInChI=1S/C10H12ClFO3S/c1-16(13,14)15-6-2-3-8-4-5-9(12)7-10(8)11/h4-5,7H,2-3,6H2,1H3
InChIKeyFTUKCDNJRYGCAL-UHFFFAOYSA-N
XLogP2.39
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.72
LogP ≤ 52.39
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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Frequently Asked Questions

What is the IUPAC name of 3-(2-chloro-4-fluorophenyl)propyl methanesulfonate?
The IUPAC name of 3-(2-chloro-4-fluorophenyl)propyl methanesulfonate (CID 59125352) is 3-(2-chloro-4-fluorophenyl)propyl methanesulfonate.
What is the SMILES notation for 3-(2-chloro-4-fluorophenyl)propyl methanesulfonate?
The canonical SMILES for 3-(2-chloro-4-fluorophenyl)propyl methanesulfonate is CS(=O)(=O)OCCCc1ccc(F)cc1Cl.
What is the InChIKey of 3-(2-chloro-4-fluorophenyl)propyl methanesulfonate?
The InChIKey is FTUKCDNJRYGCAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12ClFO3S/c1-16(13,14)15-6-2-3-8-4-5-9(12)7-10(8)11/h4-5,7H,2-3,6H2,1H3.
What are the key properties of 3-(2-chloro-4-fluorophenyl)propyl methanesulfonate?
3-(2-chloro-4-fluorophenyl)propyl methanesulfonate has a molecular weight of 266.72 g/mol, XLogP of 2.39, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-chloro-4-fluorophenyl)propyl methanesulfonate is sourced from PubChem (CID 59125352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).