5-bromo-2-fluoro-3-hexylsulfonylbenzoic acid

C13H16BrFO4S — CID 43323095

IUPAC5-bromo-2-fluoro-3-hexylsulfonylbenzoic acid
SMILESCCCCCCS(=O)(=O)c1cc(Br)cc(C(=O)O)c1F
InChIInChI=1S/C13H16BrFO4S/c1-2-3-4-5-6-20(18,19)11-8-9(14)7-10(12(11)15)13(16)17/h7-8H,2-6H2,1H3,(H,16,17)
InChIKeyLBZDOHPKBUMETF-UHFFFAOYSA-N
MW367.24 g/mol
LogP3.64
Rot. Bonds7

About 5-bromo-2-fluoro-3-hexylsulfonylbenzoic acid

5-bromo-2-fluoro-3-hexylsulfonylbenzoic acid (PubChem CID 43323095) has the molecular formula C13H16BrFO4S and a molecular weight of 367.24 g/mol. Its IUPAC name is 5-bromo-2-fluoro-3-hexylsulfonylbenzoic acid.

Molecular Properties

Compound Name5-bromo-2-fluoro-3-hexylsulfonylbenzoic acid
PubChem CID43323095
Molecular FormulaC13H16BrFO4S
Molecular Weight367.24 g/mol
Exact Mass365.99
IUPAC Name5-bromo-2-fluoro-3-hexylsulfonylbenzoic acid
SMILESCCCCCCS(=O)(=O)c1cc(Br)cc(C(=O)O)c1F
InChIInChI=1S/C13H16BrFO4S/c1-2-3-4-5-6-20(18,19)11-8-9(14)7-10(12(11)15)13(16)17/h7-8H,2-6H2,1H3,(H,16,17)
InChIKeyLBZDOHPKBUMETF-UHFFFAOYSA-N
XLogP3.64
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.24
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-bromo-2-fluoro-3-(2-methylsulfonylethylsulfonyl)benzoic acid
CID 60915571
3-butylsulfonyl-5-chloro-2-fluorobenzoic acid
CID 43140649
3,4-difluoro-5-pentylsulfonylbenzoic acid
CID 105115938
5-bromo-3-(cyclobutylmethylsulfonyl)-2-fluorobenzoic acid
CID 65458774
5-bromo-3-(2,3-dichloroprop-2-enylsulfonyl)-2-fluorobenzoic acid
CID 79173266
5-bromo-2-fluoro-3-[(5-methyl-1,2-oxazol-3-yl)methylsulfonyl]benzoic acid
CID 43323078
5-bromo-3-[2-(cyanomethylamino)-2-oxoethyl]sulfonyl-2-fluorobenzoic acid
CID 43323099
5-chloro-2-fluoro-3-(4-methoxybutylsulfonyl)benzoic acid
CID 104648173
5-bromo-2-fluoro-3-[(1-methylpyrazol-3-yl)methylsulfonyl]benzoic acid
CID 82858121
5-bromo-2-fluoro-3-[(2-methyl-1,3-thiazol-5-yl)methylsulfonyl]benzoic acid
CID 63019066
5-bromo-2-fluoro-3-(4-methylcyclohexyl)sulfonylbenzoic acid
CID 64748140
3-bromo-4-methyl-5-pentylsulfonylbenzoic acid
CID 81488271

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-fluoro-3-hexylsulfonylbenzoic acid?
The IUPAC name of 5-bromo-2-fluoro-3-hexylsulfonylbenzoic acid (CID 43323095) is 5-bromo-2-fluoro-3-hexylsulfonylbenzoic acid.
What is the SMILES notation for 5-bromo-2-fluoro-3-hexylsulfonylbenzoic acid?
The canonical SMILES for 5-bromo-2-fluoro-3-hexylsulfonylbenzoic acid is CCCCCCS(=O)(=O)c1cc(Br)cc(C(=O)O)c1F.
What is the InChIKey of 5-bromo-2-fluoro-3-hexylsulfonylbenzoic acid?
The InChIKey is LBZDOHPKBUMETF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrFO4S/c1-2-3-4-5-6-20(18,19)11-8-9(14)7-10(12(11)15)13(16)17/h7-8H,2-6H2,1H3,(H,16,17).
What are the key properties of 5-bromo-2-fluoro-3-hexylsulfonylbenzoic acid?
5-bromo-2-fluoro-3-hexylsulfonylbenzoic acid has a molecular weight of 367.24 g/mol, XLogP of 3.64, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-fluoro-3-hexylsulfonylbenzoic acid is sourced from PubChem (CID 43323095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).