5-chloro-2-fluoro-3-(4-methoxybutylsulfonyl)benzoic acid

C12H14ClFO5S — CID 104648173

IUPAC5-chloro-2-fluoro-3-(4-methoxybutylsulfonyl)benzoic acid
SMILESCOCCCCS(=O)(=O)c1cc(Cl)cc(C(=O)O)c1F
InChIInChI=1S/C12H14ClFO5S/c1-19-4-2-3-5-20(17,18)10-7-8(13)6-9(11(10)14)12(15)16/h6-7H,2-5H2,1H3,(H,15,16)
InChIKeyYJCPUNSWAROIPT-UHFFFAOYSA-N
MW324.76 g/mol
LogP2.38
Rot. Bonds7

About 5-chloro-2-fluoro-3-(4-methoxybutylsulfonyl)benzoic acid

5-chloro-2-fluoro-3-(4-methoxybutylsulfonyl)benzoic acid (PubChem CID 104648173) has the molecular formula C12H14ClFO5S and a molecular weight of 324.76 g/mol. Its IUPAC name is 5-chloro-2-fluoro-3-(4-methoxybutylsulfonyl)benzoic acid.

Molecular Properties

Compound Name5-chloro-2-fluoro-3-(4-methoxybutylsulfonyl)benzoic acid
PubChem CID104648173
Molecular FormulaC12H14ClFO5S
Molecular Weight324.76 g/mol
Exact Mass324.02
IUPAC Name5-chloro-2-fluoro-3-(4-methoxybutylsulfonyl)benzoic acid
SMILESCOCCCCS(=O)(=O)c1cc(Cl)cc(C(=O)O)c1F
InChIInChI=1S/C12H14ClFO5S/c1-19-4-2-3-5-20(17,18)10-7-8(13)6-9(11(10)14)12(15)16/h6-7H,2-5H2,1H3,(H,15,16)
InChIKeyYJCPUNSWAROIPT-UHFFFAOYSA-N
XLogP2.38
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.76
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-butylsulfonyl-5-chloro-2-fluorobenzoic acid
CID 43140649
5-chloro-2-fluoro-3-(2-fluoroethylsulfonyl)benzoic acid
CID 80694120
5-chloro-3-ethylsulfonyl-2-fluorobenzoic acid
CID 43140650
5-chloro-3-(3-cyano-3-methylbutyl)sulfonyl-2-fluorobenzoic acid
CID 65252885
2-chloro-3-fluoro-5-(4-methoxybutylsulfonyl)benzoic acid
CID 104648189
5-chloro-3-[ethyl(2-methoxyethyl)sulfamoyl]-2-fluorobenzoic acid
CID 61446481
5-chloro-3-[2-(dimethylamino)-2-oxoethyl]sulfonyl-2-fluorobenzoic acid
CID 43323193
5-chloro-3-(2,2-dimethoxyethylsulfamoyl)-2-fluorobenzoic acid
CID 79538524
5-chloro-3-[2-[ethyl(methyl)amino]-2-oxoethyl]sulfonyl-2-fluorobenzoic acid
CID 43309816
5-bromo-2-fluoro-3-hexylsulfonylbenzoic acid
CID 43323095
3-[(2-amino-2-oxoethyl)sulfamoyl]-5-chloro-2-fluorobenzoic acid
CID 43141064
5-chloro-2-methoxy-3-(2-methylsulfonylethylsulfonyl)benzoic acid
CID 60916346

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-fluoro-3-(4-methoxybutylsulfonyl)benzoic acid?
The IUPAC name of 5-chloro-2-fluoro-3-(4-methoxybutylsulfonyl)benzoic acid (CID 104648173) is 5-chloro-2-fluoro-3-(4-methoxybutylsulfonyl)benzoic acid.
What is the SMILES notation for 5-chloro-2-fluoro-3-(4-methoxybutylsulfonyl)benzoic acid?
The canonical SMILES for 5-chloro-2-fluoro-3-(4-methoxybutylsulfonyl)benzoic acid is COCCCCS(=O)(=O)c1cc(Cl)cc(C(=O)O)c1F.
What is the InChIKey of 5-chloro-2-fluoro-3-(4-methoxybutylsulfonyl)benzoic acid?
The InChIKey is YJCPUNSWAROIPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClFO5S/c1-19-4-2-3-5-20(17,18)10-7-8(13)6-9(11(10)14)12(15)16/h6-7H,2-5H2,1H3,(H,15,16).
What are the key properties of 5-chloro-2-fluoro-3-(4-methoxybutylsulfonyl)benzoic acid?
5-chloro-2-fluoro-3-(4-methoxybutylsulfonyl)benzoic acid has a molecular weight of 324.76 g/mol, XLogP of 2.38, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-fluoro-3-(4-methoxybutylsulfonyl)benzoic acid is sourced from PubChem (CID 104648173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).