5-chloro-3-(3-cyano-3-methylbutyl)sulfonyl-2-fluorobenzoic acid

C13H13ClFNO4S — CID 65252885

IUPAC5-chloro-3-(3-cyano-3-methylbutyl)sulfonyl-2-fluorobenzoic acid
SMILESCC(C)(C#N)CCS(=O)(=O)c1cc(Cl)cc(C(=O)O)c1F
InChIInChI=1S/C13H13ClFNO4S/c1-13(2,7-16)3-4-21(19,20)10-6-8(14)5-9(11(10)15)12(17)18/h5-6H,3-4H2,1-2H3,(H,17,18)
InChIKeyZHMHRUUJLITVIY-UHFFFAOYSA-N
MW333.77 g/mol
LogP2.89
Rot. Bonds5

About 5-chloro-3-(3-cyano-3-methylbutyl)sulfonyl-2-fluorobenzoic acid

5-chloro-3-(3-cyano-3-methylbutyl)sulfonyl-2-fluorobenzoic acid (PubChem CID 65252885) has the molecular formula C13H13ClFNO4S and a molecular weight of 333.77 g/mol. Its IUPAC name is 5-chloro-3-(3-cyano-3-methylbutyl)sulfonyl-2-fluorobenzoic acid.

Molecular Properties

Compound Name5-chloro-3-(3-cyano-3-methylbutyl)sulfonyl-2-fluorobenzoic acid
PubChem CID65252885
Molecular FormulaC13H13ClFNO4S
Molecular Weight333.77 g/mol
Exact Mass333.02
IUPAC Name5-chloro-3-(3-cyano-3-methylbutyl)sulfonyl-2-fluorobenzoic acid
SMILESCC(C)(C#N)CCS(=O)(=O)c1cc(Cl)cc(C(=O)O)c1F
InChIInChI=1S/C13H13ClFNO4S/c1-13(2,7-16)3-4-21(19,20)10-6-8(14)5-9(11(10)15)12(17)18/h5-6H,3-4H2,1-2H3,(H,17,18)
InChIKeyZHMHRUUJLITVIY-UHFFFAOYSA-N
XLogP2.89
TPSA95.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.77
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

5-chloro-2-fluoro-3-(2-fluoroethylsulfonyl)benzoic acid
CID 80694120
5-chloro-3-ethylsulfonyl-2-fluorobenzoic acid
CID 43140650
3-butylsulfonyl-5-chloro-2-fluorobenzoic acid
CID 43140649
5-(3-cyano-3-methylbutyl)sulfonyl-2-fluorobenzoic acid
CID 65253042
5-chloro-2-fluoro-3-(4-methoxybutylsulfonyl)benzoic acid
CID 104648173
5-chloro-3-[2-(dimethylamino)-2-oxoethyl]sulfonyl-2-fluorobenzoic acid
CID 43323193
2,5-dichloro-3-(3-hydroxy-3-methylbutyl)sulfonylbenzoic acid
CID 79356123
5-chloro-3-[2-[ethyl(methyl)amino]-2-oxoethyl]sulfonyl-2-fluorobenzoic acid
CID 43309816
3-[(2-amino-2-oxoethyl)sulfamoyl]-5-chloro-2-fluorobenzoic acid
CID 43141064
5-chloro-2-fluoro-3-[methyl(2-methylbutan-2-yl)sulfamoyl]benzoic acid
CID 63983886
5-chloro-3-(cyclohexylmethylsulfonyl)-2-fluorobenzoic acid
CID 43323203
5-chloro-2-fluoro-3-(2-hydroxyethylsulfamoyl)benzoic acid
CID 43498357

Frequently Asked Questions

What is the IUPAC name of 5-chloro-3-(3-cyano-3-methylbutyl)sulfonyl-2-fluorobenzoic acid?
The IUPAC name of 5-chloro-3-(3-cyano-3-methylbutyl)sulfonyl-2-fluorobenzoic acid (CID 65252885) is 5-chloro-3-(3-cyano-3-methylbutyl)sulfonyl-2-fluorobenzoic acid.
What is the SMILES notation for 5-chloro-3-(3-cyano-3-methylbutyl)sulfonyl-2-fluorobenzoic acid?
The canonical SMILES for 5-chloro-3-(3-cyano-3-methylbutyl)sulfonyl-2-fluorobenzoic acid is CC(C)(C#N)CCS(=O)(=O)c1cc(Cl)cc(C(=O)O)c1F.
What is the InChIKey of 5-chloro-3-(3-cyano-3-methylbutyl)sulfonyl-2-fluorobenzoic acid?
The InChIKey is ZHMHRUUJLITVIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClFNO4S/c1-13(2,7-16)3-4-21(19,20)10-6-8(14)5-9(11(10)15)12(17)18/h5-6H,3-4H2,1-2H3,(H,17,18).
What are the key properties of 5-chloro-3-(3-cyano-3-methylbutyl)sulfonyl-2-fluorobenzoic acid?
5-chloro-3-(3-cyano-3-methylbutyl)sulfonyl-2-fluorobenzoic acid has a molecular weight of 333.77 g/mol, XLogP of 2.89, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-3-(3-cyano-3-methylbutyl)sulfonyl-2-fluorobenzoic acid is sourced from PubChem (CID 65252885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).