4-cyano-2-fluoro-6-methoxybenzenesulfonyl chloride

C8H5ClFNO3S — CID 118805046

IUPAC4-cyano-2-fluoro-6-methoxybenzenesulfonyl chloride
SMILESCOc1cc(C#N)cc(F)c1S(=O)(=O)Cl
InChIInChI=1S/C8H5ClFNO3S/c1-14-7-3-5(4-11)2-6(10)8(7)15(9,12)13/h2-3H,1H3
InChIKeyJMVVBYAHCADUIP-UHFFFAOYSA-N
MW249.65 g/mol
LogP1.63
Rot. Bonds2

About 4-cyano-2-fluoro-6-methoxybenzenesulfonyl chloride

4-cyano-2-fluoro-6-methoxybenzenesulfonyl chloride (PubChem CID 118805046) has the molecular formula C8H5ClFNO3S and a molecular weight of 249.65 g/mol. Its IUPAC name is 4-cyano-2-fluoro-6-methoxybenzenesulfonyl chloride.

Molecular Properties

Compound Name4-cyano-2-fluoro-6-methoxybenzenesulfonyl chloride
PubChem CID118805046
Molecular FormulaC8H5ClFNO3S
Molecular Weight249.65 g/mol
Exact Mass248.97
IUPAC Name4-cyano-2-fluoro-6-methoxybenzenesulfonyl chloride
SMILESCOc1cc(C#N)cc(F)c1S(=O)(=O)Cl
InChIInChI=1S/C8H5ClFNO3S/c1-14-7-3-5(4-11)2-6(10)8(7)15(9,12)13/h2-3H,1H3
InChIKeyJMVVBYAHCADUIP-UHFFFAOYSA-N
XLogP1.63
TPSA67.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.65
LogP ≤ 51.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-cyano-2-fluoro-6-methoxybenzenesulfonyl chloride?
The IUPAC name of 4-cyano-2-fluoro-6-methoxybenzenesulfonyl chloride (CID 118805046) is 4-cyano-2-fluoro-6-methoxybenzenesulfonyl chloride.
What is the SMILES notation for 4-cyano-2-fluoro-6-methoxybenzenesulfonyl chloride?
The canonical SMILES for 4-cyano-2-fluoro-6-methoxybenzenesulfonyl chloride is COc1cc(C#N)cc(F)c1S(=O)(=O)Cl.
What is the InChIKey of 4-cyano-2-fluoro-6-methoxybenzenesulfonyl chloride?
The InChIKey is JMVVBYAHCADUIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5ClFNO3S/c1-14-7-3-5(4-11)2-6(10)8(7)15(9,12)13/h2-3H,1H3.
What are the key properties of 4-cyano-2-fluoro-6-methoxybenzenesulfonyl chloride?
4-cyano-2-fluoro-6-methoxybenzenesulfonyl chloride has a molecular weight of 249.65 g/mol, XLogP of 1.63, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyano-2-fluoro-6-methoxybenzenesulfonyl chloride is sourced from PubChem (CID 118805046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).