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

C9H9Cl2FO3S — CID 16656028

IUPAC[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethyl] methanesulfonate
SMILESC[C@@H](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/t5-/m1/s1
InChIKeyOPCWPQMTGTWVDG-RXMQYKEDSA-N
MW287.14 g/mol
LogP3.17
Rot. Bonds3

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

[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethyl] methanesulfonate (PubChem CID 16656028) has the molecular formula C9H9Cl2FO3S and a molecular weight of 287.14 g/mol. Its IUPAC name is [(1R)-1-(2,6-dichloro-3-fluorophenyl)ethyl] methanesulfonate.

Molecular Properties

Compound Name[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethyl] methanesulfonate
PubChem CID16656028
Molecular FormulaC9H9Cl2FO3S
Molecular Weight287.14 g/mol
Exact Mass285.96
IUPAC Name[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethyl] methanesulfonate
SMILESC[C@@H](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/t5-/m1/s1
InChIKeyOPCWPQMTGTWVDG-RXMQYKEDSA-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'}

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Frequently Asked Questions

What is the IUPAC name of [(1R)-1-(2,6-dichloro-3-fluorophenyl)ethyl] methanesulfonate?
The IUPAC name of [(1R)-1-(2,6-dichloro-3-fluorophenyl)ethyl] methanesulfonate (CID 16656028) is [(1R)-1-(2,6-dichloro-3-fluorophenyl)ethyl] methanesulfonate.
What is the SMILES notation for [(1R)-1-(2,6-dichloro-3-fluorophenyl)ethyl] methanesulfonate?
The canonical SMILES for [(1R)-1-(2,6-dichloro-3-fluorophenyl)ethyl] methanesulfonate is C[C@@H](OS(C)(=O)=O)c1c(Cl)ccc(F)c1Cl.
What is the InChIKey of [(1R)-1-(2,6-dichloro-3-fluorophenyl)ethyl] methanesulfonate?
The InChIKey is OPCWPQMTGTWVDG-RXMQYKEDSA-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/t5-/m1/s1.
What are the key properties of [(1R)-1-(2,6-dichloro-3-fluorophenyl)ethyl] methanesulfonate?
[(1R)-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 [(1R)-1-(2,6-dichloro-3-fluorophenyl)ethyl] methanesulfonate is sourced from PubChem (CID 16656028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).