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

C13H14FNO4S — CID 65253042

IUPAC5-(3-cyano-3-methylbutyl)sulfonyl-2-fluorobenzoic acid
SMILESCC(C)(C#N)CCS(=O)(=O)c1ccc(F)c(C(=O)O)c1
InChIInChI=1S/C13H14FNO4S/c1-13(2,8-15)5-6-20(18,19)9-3-4-11(14)10(7-9)12(16)17/h3-4,7H,5-6H2,1-2H3,(H,16,17)
InChIKeyZZGSLPSWFKNNNG-UHFFFAOYSA-N
MW299.32 g/mol
LogP2.24
Rot. Bonds5

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

5-(3-cyano-3-methylbutyl)sulfonyl-2-fluorobenzoic acid (PubChem CID 65253042) has the molecular formula C13H14FNO4S and a molecular weight of 299.32 g/mol. Its IUPAC name is 5-(3-cyano-3-methylbutyl)sulfonyl-2-fluorobenzoic acid.

Molecular Properties

Compound Name5-(3-cyano-3-methylbutyl)sulfonyl-2-fluorobenzoic acid
PubChem CID65253042
Molecular FormulaC13H14FNO4S
Molecular Weight299.32 g/mol
Exact Mass299.06
IUPAC Name5-(3-cyano-3-methylbutyl)sulfonyl-2-fluorobenzoic acid
SMILESCC(C)(C#N)CCS(=O)(=O)c1ccc(F)c(C(=O)O)c1
InChIInChI=1S/C13H14FNO4S/c1-13(2,8-15)5-6-20(18,19)9-3-4-11(14)10(7-9)12(16)17/h3-4,7H,5-6H2,1-2H3,(H,16,17)
InChIKeyZZGSLPSWFKNNNG-UHFFFAOYSA-N
XLogP2.24
TPSA95.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.32
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

6-(3,4-difluorophenyl)sulfonyl-2,2-dimethylhexanenitrile
CID 106714649
5-chloro-3-(3-cyano-3-methylbutyl)sulfonyl-2-fluorobenzoic acid
CID 65252885
2-fluoro-5-(2,2,2-trifluoroethylsulfonyl)benzoic acid
CID 43323585
2-fluoro-5-(6-hydroxyhexylsulfonyl)benzoic acid
CID 107704282
2,2-dimethyl-4-(4-methylsulfonylphenyl)sulfonylbutanenitrile
CID 65262937
2-fluoro-5-[2-(3-methoxypropoxy)ethylsulfonyl]benzoic acid
CID 103179876
4-(2,4-difluorophenyl)sulfonyl-2,2-dimethylbutanenitrile
CID 65262832
2-bromo-5-(3,3,3-trifluoropropylsulfonyl)benzoic acid
CID 64565907
2-chloro-4-(3,3-dimethylbutylsulfonyl)benzoic acid
CID 107090395
2-fluoro-5-[(2-methylphenyl)methylsulfonyl]benzoic acid
CID 43323588
2-fluoro-5-[methyl(2-methylbutan-2-yl)sulfamoyl]benzoic acid
CID 63983001
2-fluoro-5-[(5-methyloxolan-2-yl)methylsulfonyl]benzoic acid
CID 103134416

Frequently Asked Questions

What is the IUPAC name of 5-(3-cyano-3-methylbutyl)sulfonyl-2-fluorobenzoic acid?
The IUPAC name of 5-(3-cyano-3-methylbutyl)sulfonyl-2-fluorobenzoic acid (CID 65253042) is 5-(3-cyano-3-methylbutyl)sulfonyl-2-fluorobenzoic acid.
What is the SMILES notation for 5-(3-cyano-3-methylbutyl)sulfonyl-2-fluorobenzoic acid?
The canonical SMILES for 5-(3-cyano-3-methylbutyl)sulfonyl-2-fluorobenzoic acid is CC(C)(C#N)CCS(=O)(=O)c1ccc(F)c(C(=O)O)c1.
What is the InChIKey of 5-(3-cyano-3-methylbutyl)sulfonyl-2-fluorobenzoic acid?
The InChIKey is ZZGSLPSWFKNNNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14FNO4S/c1-13(2,8-15)5-6-20(18,19)9-3-4-11(14)10(7-9)12(16)17/h3-4,7H,5-6H2,1-2H3,(H,16,17).
What are the key properties of 5-(3-cyano-3-methylbutyl)sulfonyl-2-fluorobenzoic acid?
5-(3-cyano-3-methylbutyl)sulfonyl-2-fluorobenzoic acid has a molecular weight of 299.32 g/mol, XLogP of 2.24, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-cyano-3-methylbutyl)sulfonyl-2-fluorobenzoic acid is sourced from PubChem (CID 65253042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).