5-(2-butoxyethylsulfonyl)-2-chloro-3-fluorobenzoic acid

C13H16ClFO5S — CID 81451743

IUPAC5-(2-butoxyethylsulfonyl)-2-chloro-3-fluorobenzoic acid
SMILESCCCCOCCS(=O)(=O)c1cc(F)c(Cl)c(C(=O)O)c1
InChIInChI=1S/C13H16ClFO5S/c1-2-3-4-20-5-6-21(18,19)9-7-10(13(16)17)12(14)11(15)8-9/h7-8H,2-6H2,1H3,(H,16,17)
InChIKeyOMWHOFOSEFSXSP-UHFFFAOYSA-N
MW338.78 g/mol
LogP2.77
Rot. Bonds8

About 5-(2-butoxyethylsulfonyl)-2-chloro-3-fluorobenzoic acid

5-(2-butoxyethylsulfonyl)-2-chloro-3-fluorobenzoic acid (PubChem CID 81451743) has the molecular formula C13H16ClFO5S and a molecular weight of 338.78 g/mol. Its IUPAC name is 5-(2-butoxyethylsulfonyl)-2-chloro-3-fluorobenzoic acid.

Molecular Properties

Compound Name5-(2-butoxyethylsulfonyl)-2-chloro-3-fluorobenzoic acid
PubChem CID81451743
Molecular FormulaC13H16ClFO5S
Molecular Weight338.78 g/mol
Exact Mass338.04
IUPAC Name5-(2-butoxyethylsulfonyl)-2-chloro-3-fluorobenzoic acid
SMILESCCCCOCCS(=O)(=O)c1cc(F)c(Cl)c(C(=O)O)c1
InChIInChI=1S/C13H16ClFO5S/c1-2-3-4-20-5-6-21(18,19)9-7-10(13(16)17)12(14)11(15)8-9/h7-8H,2-6H2,1H3,(H,16,17)
InChIKeyOMWHOFOSEFSXSP-UHFFFAOYSA-N
XLogP2.77
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.78
LogP ≤ 52.77
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

5-butylsulfonyl-2-chloro-3-fluorobenzoic acid
CID 81461497
2-chloro-3-fluoro-5-[2-(2-hydroxyethoxy)ethylsulfonyl]benzoic acid
CID 81461579
2-chloro-3-fluoro-5-(2-methoxyethylsulfonyl)benzoic acid
CID 81460955
2-chloro-3-fluoro-5-(4-methoxybutylsulfonyl)benzoic acid
CID 104648189
2-chloro-3-fluoro-5-(2-methylsulfonylethylsulfonyl)benzoic acid
CID 81461959
5-(3-amino-3-oxopropyl)sulfonyl-2-chloro-3-fluorobenzoic acid
CID 81461333
2-chloro-3-fluoro-5-(2-methylbutylsulfonyl)benzoic acid
CID 81461807
2-chloro-5-(cyclopropylmethylsulfonyl)-3-fluorobenzoic acid
CID 81461957
2-fluoro-5-[2-(3-methoxypropoxy)ethylsulfonyl]benzoic acid
CID 103179876
4-(2-butoxyethylsulfonyl)-2-fluoroaniline
CID 81187538
2-chloro-3-fluoro-5-[2-(trifluoromethylsulfanyl)ethylsulfonyl]benzoic acid
CID 116616541
2-chloro-3-fluoro-5-prop-2-ynylsulfonylbenzoic acid
CID 81461418

Frequently Asked Questions

What is the IUPAC name of 5-(2-butoxyethylsulfonyl)-2-chloro-3-fluorobenzoic acid?
The IUPAC name of 5-(2-butoxyethylsulfonyl)-2-chloro-3-fluorobenzoic acid (CID 81451743) is 5-(2-butoxyethylsulfonyl)-2-chloro-3-fluorobenzoic acid.
What is the SMILES notation for 5-(2-butoxyethylsulfonyl)-2-chloro-3-fluorobenzoic acid?
The canonical SMILES for 5-(2-butoxyethylsulfonyl)-2-chloro-3-fluorobenzoic acid is CCCCOCCS(=O)(=O)c1cc(F)c(Cl)c(C(=O)O)c1.
What is the InChIKey of 5-(2-butoxyethylsulfonyl)-2-chloro-3-fluorobenzoic acid?
The InChIKey is OMWHOFOSEFSXSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClFO5S/c1-2-3-4-20-5-6-21(18,19)9-7-10(13(16)17)12(14)11(15)8-9/h7-8H,2-6H2,1H3,(H,16,17).
What are the key properties of 5-(2-butoxyethylsulfonyl)-2-chloro-3-fluorobenzoic acid?
5-(2-butoxyethylsulfonyl)-2-chloro-3-fluorobenzoic acid has a molecular weight of 338.78 g/mol, XLogP of 2.77, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-butoxyethylsulfonyl)-2-chloro-3-fluorobenzoic acid is sourced from PubChem (CID 81451743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).