1-(2,6-dichloro-3-fluorophenyl)ethyl methanesulfonate

C9H9Cl2FO3S — CID 58532496

IUPAC1-(2,6-dichloro-3-fluorophenyl)ethyl methanesulfonate
SMILESCC(OS(C)(=O)=O)c1c(Cl)ccc(F)c1Cl
InChIInChI=1S/C9H9Cl2FO3S/c1-5(15-16(2,13)14)8-6(10)3-4-7(12)9(8)11/h3-5H,1-2H3
InChIKeyOPCWPQMTGTWVDG-UHFFFAOYSA-N
MW287.14 g/mol
LogP3.17
Rot. Bonds3

About 1-(2,6-dichloro-3-fluorophenyl)ethyl methanesulfonate

1-(2,6-dichloro-3-fluorophenyl)ethyl methanesulfonate (PubChem CID 58532496) has the molecular formula C9H9Cl2FO3S and a molecular weight of 287.14 g/mol. Its IUPAC name is 1-(2,6-dichloro-3-fluorophenyl)ethyl methanesulfonate.

Molecular Properties

Compound Name1-(2,6-dichloro-3-fluorophenyl)ethyl methanesulfonate
PubChem CID58532496
Molecular FormulaC9H9Cl2FO3S
Molecular Weight287.14 g/mol
Exact Mass285.96
IUPAC Name1-(2,6-dichloro-3-fluorophenyl)ethyl methanesulfonate
SMILESCC(OS(C)(=O)=O)c1c(Cl)ccc(F)c1Cl
InChIInChI=1S/C9H9Cl2FO3S/c1-5(15-16(2,13)14)8-6(10)3-4-7(12)9(8)11/h3-5H,1-2H3
InChIKeyOPCWPQMTGTWVDG-UHFFFAOYSA-N
XLogP3.17
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.14
LogP ≤ 53.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze 1-(2,6-dichloro-3-fluorophenyl)ethyl methanesulfonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(2,6-dichloro-3-fluorophenyl)ethyl acetate;ethane
CID 143190128
1-(2,4,6-trifluorophenyl)ethyl methanesulfonate
CID 22182424
2-(1-bromoethyl)-1,3-dichloro-4-fluorobenzene
CID 54578784
1-[2,6-difluoro-4-(trifluoromethyl)phenyl]ethyl methanesulfonate
CID 122575203
2-[1-(2,6-dichloro-3-fluorophenyl)ethoxycarbonyl]benzoic acid
CID 141368661
3-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-(1-methylsulfonylpyrazol-4-yl)pyridin-2-amine
CID 11633681
1-[5-chloro-2-(trifluoromethyl)phenyl]ethyl methanesulfonate
CID 134588654
1-[4-(3,4-dichlorophenyl)phenyl]ethyl methanesulfonate
CID 54060032
(1S,2R)-1-amino-1-(2,6-dichloro-3-fluorophenyl)propan-2-ol
CID 130618254
N-[1-(2,6-dichloro-3-fluorophenyl)ethyl]-1-methylsulfinylpropan-2-amine
CID 113424478
methyl 2-[1-(2,6-dichloro-3-fluorophenyl)ethylamino]acetate
CID 43545015
6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]pyridazine-3-carboxylic acid
CID 67075849

Frequently Asked Questions

What is the IUPAC name of 1-(2,6-dichloro-3-fluorophenyl)ethyl methanesulfonate?
The IUPAC name of 1-(2,6-dichloro-3-fluorophenyl)ethyl methanesulfonate (CID 58532496) is 1-(2,6-dichloro-3-fluorophenyl)ethyl methanesulfonate.
What is the SMILES notation for 1-(2,6-dichloro-3-fluorophenyl)ethyl methanesulfonate?
The canonical SMILES for 1-(2,6-dichloro-3-fluorophenyl)ethyl methanesulfonate is CC(OS(C)(=O)=O)c1c(Cl)ccc(F)c1Cl.
What is the InChIKey of 1-(2,6-dichloro-3-fluorophenyl)ethyl methanesulfonate?
The InChIKey is OPCWPQMTGTWVDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9Cl2FO3S/c1-5(15-16(2,13)14)8-6(10)3-4-7(12)9(8)11/h3-5H,1-2H3.
What are the key properties of 1-(2,6-dichloro-3-fluorophenyl)ethyl methanesulfonate?
1-(2,6-dichloro-3-fluorophenyl)ethyl methanesulfonate has a molecular weight of 287.14 g/mol, XLogP of 3.17, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,6-dichloro-3-fluorophenyl)ethyl methanesulfonate is sourced from PubChem (CID 58532496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).