[5-chloro-6-(4-chloro-2-fluoro-5-methoxyphenyl)-3-pyridinyl] methanesulfonate

C13H10Cl2FNO4S — CID 11337529

IUPAC[5-chloro-6-(4-chloro-2-fluoro-5-methoxyphenyl)-3-pyridinyl] methanesulfonate
SMILESCOc1cc(-c2ncc(OS(C)(=O)=O)cc2Cl)c(F)cc1Cl
InChIInChI=1S/C13H10Cl2FNO4S/c1-20-12-4-8(11(16)5-9(12)14)13-10(15)3-7(6-17-13)21-22(2,18)19/h3-6H,1-2H3
InChIKeyGAOBEBJUFBZORP-UHFFFAOYSA-N
MW366.20 g/mol
LogP3.54
Rot. Bonds4

About [5-chloro-6-(4-chloro-2-fluoro-5-methoxyphenyl)-3-pyridinyl] methanesulfonate

[5-chloro-6-(4-chloro-2-fluoro-5-methoxyphenyl)-3-pyridinyl] methanesulfonate (PubChem CID 11337529) has the molecular formula C13H10Cl2FNO4S and a molecular weight of 366.20 g/mol. Its IUPAC name is [5-chloro-6-(4-chloro-2-fluoro-5-methoxyphenyl)-3-pyridinyl] methanesulfonate.

Molecular Properties

Compound Name[5-chloro-6-(4-chloro-2-fluoro-5-methoxyphenyl)-3-pyridinyl] methanesulfonate
PubChem CID11337529
Molecular FormulaC13H10Cl2FNO4S
Molecular Weight366.20 g/mol
Exact Mass364.97
IUPAC Name[5-chloro-6-(4-chloro-2-fluoro-5-methoxyphenyl)-3-pyridinyl] methanesulfonate
SMILESCOc1cc(-c2ncc(OS(C)(=O)=O)cc2Cl)c(F)cc1Cl
InChIInChI=1S/C13H10Cl2FNO4S/c1-20-12-4-8(11(16)5-9(12)14)13-10(15)3-7(6-17-13)21-22(2,18)19/h3-6H,1-2H3
InChIKeyGAOBEBJUFBZORP-UHFFFAOYSA-N
XLogP3.54
TPSA65.49 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.20
LogP ≤ 53.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 [5-chloro-6-(4-chloro-2-fluoro-5-methoxyphenyl)-3-pyridinyl] methanesulfonate?
The IUPAC name of [5-chloro-6-(4-chloro-2-fluoro-5-methoxyphenyl)-3-pyridinyl] methanesulfonate (CID 11337529) is [5-chloro-6-(4-chloro-2-fluoro-5-methoxyphenyl)-3-pyridinyl] methanesulfonate.
What is the SMILES notation for [5-chloro-6-(4-chloro-2-fluoro-5-methoxyphenyl)-3-pyridinyl] methanesulfonate?
The canonical SMILES for [5-chloro-6-(4-chloro-2-fluoro-5-methoxyphenyl)-3-pyridinyl] methanesulfonate is COc1cc(-c2ncc(OS(C)(=O)=O)cc2Cl)c(F)cc1Cl.
What is the InChIKey of [5-chloro-6-(4-chloro-2-fluoro-5-methoxyphenyl)-3-pyridinyl] methanesulfonate?
The InChIKey is GAOBEBJUFBZORP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10Cl2FNO4S/c1-20-12-4-8(11(16)5-9(12)14)13-10(15)3-7(6-17-13)21-22(2,18)19/h3-6H,1-2H3.
What are the key properties of [5-chloro-6-(4-chloro-2-fluoro-5-methoxyphenyl)-3-pyridinyl] methanesulfonate?
[5-chloro-6-(4-chloro-2-fluoro-5-methoxyphenyl)-3-pyridinyl] methanesulfonate has a molecular weight of 366.20 g/mol, XLogP of 3.54, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [5-chloro-6-(4-chloro-2-fluoro-5-methoxyphenyl)-3-pyridinyl] methanesulfonate is sourced from PubChem (CID 11337529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).