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

C12H14ClFO5S — CID 104648189

IUPAC2-chloro-3-fluoro-5-(4-methoxybutylsulfonyl)benzoic acid
SMILESCOCCCCS(=O)(=O)c1cc(F)c(Cl)c(C(=O)O)c1
InChIInChI=1S/C12H14ClFO5S/c1-19-4-2-3-5-20(17,18)8-6-9(12(15)16)11(13)10(14)7-8/h6-7H,2-5H2,1H3,(H,15,16)
InChIKeyLFPDQISKYYYAEO-UHFFFAOYSA-N
MW324.76 g/mol
LogP2.38
Rot. Bonds7

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

2-chloro-3-fluoro-5-(4-methoxybutylsulfonyl)benzoic acid (PubChem CID 104648189) has the molecular formula C12H14ClFO5S and a molecular weight of 324.76 g/mol. Its IUPAC name is 2-chloro-3-fluoro-5-(4-methoxybutylsulfonyl)benzoic acid.

Molecular Properties

Compound Name2-chloro-3-fluoro-5-(4-methoxybutylsulfonyl)benzoic acid
PubChem CID104648189
Molecular FormulaC12H14ClFO5S
Molecular Weight324.76 g/mol
Exact Mass324.02
IUPAC Name2-chloro-3-fluoro-5-(4-methoxybutylsulfonyl)benzoic acid
SMILESCOCCCCS(=O)(=O)c1cc(F)c(Cl)c(C(=O)O)c1
InChIInChI=1S/C12H14ClFO5S/c1-19-4-2-3-5-20(17,18)8-6-9(12(15)16)11(13)10(14)7-8/h6-7H,2-5H2,1H3,(H,15,16)
InChIKeyLFPDQISKYYYAEO-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

2-chloro-3-fluoro-5-(2-methoxyethylsulfonyl)benzoic acid
CID 81460955
5-butylsulfonyl-2-chloro-3-fluorobenzoic acid
CID 81461497
5-(2-butoxyethylsulfonyl)-2-chloro-3-fluorobenzoic acid
CID 81451743
2-chloro-3-fluoro-5-(2-methylsulfonylethylsulfonyl)benzoic acid
CID 81461959
2-chloro-3-fluoro-5-[2-(2-hydroxyethoxy)ethylsulfonyl]benzoic acid
CID 81461579
5-(3-amino-3-oxopropyl)sulfonyl-2-chloro-3-fluorobenzoic acid
CID 81461333
5-chloro-2-fluoro-3-(4-methoxybutylsulfonyl)benzoic acid
CID 104648173
2-chloro-3-fluoro-5-(2-methylbutylsulfonyl)benzoic acid
CID 81461807
2-chloro-3-fluoro-5-[2-(trifluoromethylsulfanyl)ethylsulfonyl]benzoic acid
CID 116616541
2-chloro-3-fluoro-5-prop-2-ynylsulfonylbenzoic acid
CID 81461418
2-chloro-3-fluoro-5-(1-methoxypropan-2-ylsulfamoyl)benzoic acid
CID 81461406
2-chloro-5-(cyclopropylmethylsulfonyl)-3-fluorobenzoic acid
CID 81461957

Frequently Asked Questions

What is the IUPAC name of 2-chloro-3-fluoro-5-(4-methoxybutylsulfonyl)benzoic acid?
The IUPAC name of 2-chloro-3-fluoro-5-(4-methoxybutylsulfonyl)benzoic acid (CID 104648189) is 2-chloro-3-fluoro-5-(4-methoxybutylsulfonyl)benzoic acid.
What is the SMILES notation for 2-chloro-3-fluoro-5-(4-methoxybutylsulfonyl)benzoic acid?
The canonical SMILES for 2-chloro-3-fluoro-5-(4-methoxybutylsulfonyl)benzoic acid is COCCCCS(=O)(=O)c1cc(F)c(Cl)c(C(=O)O)c1.
What is the InChIKey of 2-chloro-3-fluoro-5-(4-methoxybutylsulfonyl)benzoic acid?
The InChIKey is LFPDQISKYYYAEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClFO5S/c1-19-4-2-3-5-20(17,18)8-6-9(12(15)16)11(13)10(14)7-8/h6-7H,2-5H2,1H3,(H,15,16).
What are the key properties of 2-chloro-3-fluoro-5-(4-methoxybutylsulfonyl)benzoic acid?
2-chloro-3-fluoro-5-(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 2-chloro-3-fluoro-5-(4-methoxybutylsulfonyl)benzoic acid is sourced from PubChem (CID 104648189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).