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

C9H10ClFO3S — CID 86696704

IUPAC2-(4-chloro-3-fluorophenyl)ethyl methanesulfonate
SMILESCS(=O)(=O)OCCc1ccc(Cl)c(F)c1
InChIInChI=1S/C9H10ClFO3S/c1-15(12,13)14-5-4-7-2-3-8(10)9(11)6-7/h2-3,6H,4-5H2,1H3
InChIKeyZYAPBGPAKHFVJA-UHFFFAOYSA-N
MW252.69 g/mol
LogP2.00
Rot. Bonds4

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

2-(4-chloro-3-fluorophenyl)ethyl methanesulfonate (PubChem CID 86696704) has the molecular formula C9H10ClFO3S and a molecular weight of 252.69 g/mol. Its IUPAC name is 2-(4-chloro-3-fluorophenyl)ethyl methanesulfonate.

Molecular Properties

Compound Name2-(4-chloro-3-fluorophenyl)ethyl methanesulfonate
PubChem CID86696704
Molecular FormulaC9H10ClFO3S
Molecular Weight252.69 g/mol
Exact Mass252.00
IUPAC Name2-(4-chloro-3-fluorophenyl)ethyl methanesulfonate
SMILESCS(=O)(=O)OCCc1ccc(Cl)c(F)c1
InChIInChI=1S/C9H10ClFO3S/c1-15(12,13)14-5-4-7-2-3-8(10)9(11)6-7/h2-3,6H,4-5H2,1H3
InChIKeyZYAPBGPAKHFVJA-UHFFFAOYSA-N
XLogP2.00
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.69
LogP ≤ 52.00
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 2-(4-chloro-3-fluorophenyl)ethyl methanesulfonate?
The IUPAC name of 2-(4-chloro-3-fluorophenyl)ethyl methanesulfonate (CID 86696704) is 2-(4-chloro-3-fluorophenyl)ethyl methanesulfonate.
What is the SMILES notation for 2-(4-chloro-3-fluorophenyl)ethyl methanesulfonate?
The canonical SMILES for 2-(4-chloro-3-fluorophenyl)ethyl methanesulfonate is CS(=O)(=O)OCCc1ccc(Cl)c(F)c1.
What is the InChIKey of 2-(4-chloro-3-fluorophenyl)ethyl methanesulfonate?
The InChIKey is ZYAPBGPAKHFVJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10ClFO3S/c1-15(12,13)14-5-4-7-2-3-8(10)9(11)6-7/h2-3,6H,4-5H2,1H3.
What are the key properties of 2-(4-chloro-3-fluorophenyl)ethyl methanesulfonate?
2-(4-chloro-3-fluorophenyl)ethyl methanesulfonate has a molecular weight of 252.69 g/mol, XLogP of 2.00, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chloro-3-fluorophenyl)ethyl methanesulfonate is sourced from PubChem (CID 86696704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).