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

C11H12ClFO4S — CID 81461497

IUPAC5-butylsulfonyl-2-chloro-3-fluorobenzoic acid
SMILESCCCCS(=O)(=O)c1cc(F)c(Cl)c(C(=O)O)c1
InChIInChI=1S/C11H12ClFO4S/c1-2-3-4-18(16,17)7-5-8(11(14)15)10(12)9(13)6-7/h5-6H,2-4H2,1H3,(H,14,15)
InChIKeySIUVHGDBDFRQDH-UHFFFAOYSA-N
MW294.73 g/mol
LogP2.75
Rot. Bonds5

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

5-butylsulfonyl-2-chloro-3-fluorobenzoic acid (PubChem CID 81461497) has the molecular formula C11H12ClFO4S and a molecular weight of 294.73 g/mol. Its IUPAC name is 5-butylsulfonyl-2-chloro-3-fluorobenzoic acid.

Molecular Properties

Compound Name5-butylsulfonyl-2-chloro-3-fluorobenzoic acid
PubChem CID81461497
Molecular FormulaC11H12ClFO4S
Molecular Weight294.73 g/mol
Exact Mass294.01
IUPAC Name5-butylsulfonyl-2-chloro-3-fluorobenzoic acid
SMILESCCCCS(=O)(=O)c1cc(F)c(Cl)c(C(=O)O)c1
InChIInChI=1S/C11H12ClFO4S/c1-2-3-4-18(16,17)7-5-8(11(14)15)10(12)9(13)6-7/h5-6H,2-4H2,1H3,(H,14,15)
InChIKeySIUVHGDBDFRQDH-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-(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-(4-methoxybutylsulfonyl)benzoic acid
CID 104648189
2-chloro-3-fluoro-5-(2-methoxyethylsulfonyl)benzoic acid
CID 81460955
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-3-fluoro-5-[2-(2-hydroxyethoxy)ethylsulfonyl]benzoic acid
CID 81461579
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-5-(cyclopropylmethylsulfonyl)-3-fluorobenzoic acid
CID 81461957
3-butylsulfonyl-5-chloro-2-fluorobenzoic acid
CID 43140649
2-bromo-5-butylsulfonylbenzoic acid
CID 43140614

Frequently Asked Questions

What is the IUPAC name of 5-butylsulfonyl-2-chloro-3-fluorobenzoic acid?
The IUPAC name of 5-butylsulfonyl-2-chloro-3-fluorobenzoic acid (CID 81461497) is 5-butylsulfonyl-2-chloro-3-fluorobenzoic acid.
What is the SMILES notation for 5-butylsulfonyl-2-chloro-3-fluorobenzoic acid?
The canonical SMILES for 5-butylsulfonyl-2-chloro-3-fluorobenzoic acid is CCCCS(=O)(=O)c1cc(F)c(Cl)c(C(=O)O)c1.
What is the InChIKey of 5-butylsulfonyl-2-chloro-3-fluorobenzoic acid?
The InChIKey is SIUVHGDBDFRQDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12ClFO4S/c1-2-3-4-18(16,17)7-5-8(11(14)15)10(12)9(13)6-7/h5-6H,2-4H2,1H3,(H,14,15).
What are the key properties of 5-butylsulfonyl-2-chloro-3-fluorobenzoic acid?
5-butylsulfonyl-2-chloro-3-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 5-butylsulfonyl-2-chloro-3-fluorobenzoic acid is sourced from PubChem (CID 81461497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).