1-(5-chloro-2-fluorophenyl)ethyl methanesulfonate

C9H10ClFO3S — CID 135154995

IUPAC1-(5-chloro-2-fluorophenyl)ethyl methanesulfonate
SMILESCC(OS(C)(=O)=O)c1cc(Cl)ccc1F
InChIInChI=1S/C9H10ClFO3S/c1-6(14-15(2,12)13)8-5-7(10)3-4-9(8)11/h3-6H,1-2H3
InChIKeyFXDHZWJKXPAYPF-UHFFFAOYSA-N
MW252.69 g/mol
LogP2.52
Rot. Bonds3

About 1-(5-chloro-2-fluorophenyl)ethyl methanesulfonate

1-(5-chloro-2-fluorophenyl)ethyl methanesulfonate (PubChem CID 135154995) has the molecular formula C9H10ClFO3S and a molecular weight of 252.69 g/mol. Its IUPAC name is 1-(5-chloro-2-fluorophenyl)ethyl methanesulfonate.

Molecular Properties

Compound Name1-(5-chloro-2-fluorophenyl)ethyl methanesulfonate
PubChem CID135154995
Molecular FormulaC9H10ClFO3S
Molecular Weight252.69 g/mol
Exact Mass252.00
IUPAC Name1-(5-chloro-2-fluorophenyl)ethyl methanesulfonate
SMILESCC(OS(C)(=O)=O)c1cc(Cl)ccc1F
InChIInChI=1S/C9H10ClFO3S/c1-6(14-15(2,12)13)8-5-7(10)3-4-9(8)11/h3-6H,1-2H3
InChIKeyFXDHZWJKXPAYPF-UHFFFAOYSA-N
XLogP2.52
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.69
LogP ≤ 52.52
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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Frequently Asked Questions

What is the IUPAC name of 1-(5-chloro-2-fluorophenyl)ethyl methanesulfonate?
The IUPAC name of 1-(5-chloro-2-fluorophenyl)ethyl methanesulfonate (CID 135154995) is 1-(5-chloro-2-fluorophenyl)ethyl methanesulfonate.
What is the SMILES notation for 1-(5-chloro-2-fluorophenyl)ethyl methanesulfonate?
The canonical SMILES for 1-(5-chloro-2-fluorophenyl)ethyl methanesulfonate is CC(OS(C)(=O)=O)c1cc(Cl)ccc1F.
What is the InChIKey of 1-(5-chloro-2-fluorophenyl)ethyl methanesulfonate?
The InChIKey is FXDHZWJKXPAYPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10ClFO3S/c1-6(14-15(2,12)13)8-5-7(10)3-4-9(8)11/h3-6H,1-2H3.
What are the key properties of 1-(5-chloro-2-fluorophenyl)ethyl methanesulfonate?
1-(5-chloro-2-fluorophenyl)ethyl methanesulfonate has a molecular weight of 252.69 g/mol, XLogP of 2.52, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-chloro-2-fluorophenyl)ethyl methanesulfonate is sourced from PubChem (CID 135154995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).