3-butylsulfonyl-5-chloro-2-fluorobenzoic acid

C11H12ClFO4S — CID 43140649

IUPAC3-butylsulfonyl-5-chloro-2-fluorobenzoic acid
SMILESCCCCS(=O)(=O)c1cc(Cl)cc(C(=O)O)c1F
InChIInChI=1S/C11H12ClFO4S/c1-2-3-4-18(16,17)9-6-7(12)5-8(10(9)13)11(14)15/h5-6H,2-4H2,1H3,(H,14,15)
InChIKeyNUEFHJBXJZDBFW-UHFFFAOYSA-N
MW294.73 g/mol
LogP2.75
Rot. Bonds5

About 3-butylsulfonyl-5-chloro-2-fluorobenzoic acid

3-butylsulfonyl-5-chloro-2-fluorobenzoic acid (PubChem CID 43140649) has the molecular formula C11H12ClFO4S and a molecular weight of 294.73 g/mol. Its IUPAC name is 3-butylsulfonyl-5-chloro-2-fluorobenzoic acid.

Molecular Properties

Compound Name3-butylsulfonyl-5-chloro-2-fluorobenzoic acid
PubChem CID43140649
Molecular FormulaC11H12ClFO4S
Molecular Weight294.73 g/mol
Exact Mass294.01
IUPAC Name3-butylsulfonyl-5-chloro-2-fluorobenzoic acid
SMILESCCCCS(=O)(=O)c1cc(Cl)cc(C(=O)O)c1F
InChIInChI=1S/C11H12ClFO4S/c1-2-3-4-18(16,17)9-6-7(12)5-8(10(9)13)11(14)15/h5-6H,2-4H2,1H3,(H,14,15)
InChIKeyNUEFHJBXJZDBFW-UHFFFAOYSA-N
XLogP2.75
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.73
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

5-chloro-3-ethylsulfonyl-2-fluorobenzoic acid
CID 43140650
5-chloro-2-fluoro-3-(2-fluoroethylsulfonyl)benzoic acid
CID 80694120
5-chloro-2-fluoro-3-(4-methoxybutylsulfonyl)benzoic acid
CID 104648173
5-chloro-3-(3-cyano-3-methylbutyl)sulfonyl-2-fluorobenzoic acid
CID 65252885
5-bromo-2-fluoro-3-hexylsulfonylbenzoic acid
CID 43323095
5-chloro-3-[2-(dimethylamino)-2-oxoethyl]sulfonyl-2-fluorobenzoic acid
CID 43323193
5-chloro-3-[2-[ethyl(methyl)amino]-2-oxoethyl]sulfonyl-2-fluorobenzoic acid
CID 43309816
5-chloro-3-[ethyl(propyl)sulfamoyl]-2-fluorobenzoic acid
CID 43268489
2,5-dichloro-3-(2-ethylsulfonylethylsulfonyl)benzoic acid
CID 43808002
3-[(2-amino-2-oxoethyl)sulfamoyl]-5-chloro-2-fluorobenzoic acid
CID 43141064
5-butylsulfonyl-2-chloro-3-fluorobenzoic acid
CID 81461497
5-chloro-2-fluoro-3-[methyl(2-methylbutan-2-yl)sulfamoyl]benzoic acid
CID 63983886

Frequently Asked Questions

What is the IUPAC name of 3-butylsulfonyl-5-chloro-2-fluorobenzoic acid?
The IUPAC name of 3-butylsulfonyl-5-chloro-2-fluorobenzoic acid (CID 43140649) is 3-butylsulfonyl-5-chloro-2-fluorobenzoic acid.
What is the SMILES notation for 3-butylsulfonyl-5-chloro-2-fluorobenzoic acid?
The canonical SMILES for 3-butylsulfonyl-5-chloro-2-fluorobenzoic acid is CCCCS(=O)(=O)c1cc(Cl)cc(C(=O)O)c1F.
What is the InChIKey of 3-butylsulfonyl-5-chloro-2-fluorobenzoic acid?
The InChIKey is NUEFHJBXJZDBFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12ClFO4S/c1-2-3-4-18(16,17)9-6-7(12)5-8(10(9)13)11(14)15/h5-6H,2-4H2,1H3,(H,14,15).
What are the key properties of 3-butylsulfonyl-5-chloro-2-fluorobenzoic acid?
3-butylsulfonyl-5-chloro-2-fluorobenzoic acid has a molecular weight of 294.73 g/mol, XLogP of 2.75, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butylsulfonyl-5-chloro-2-fluorobenzoic acid is sourced from PubChem (CID 43140649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).