3-bromo-4-methyl-5-pentylsulfonylbenzoic acid

C13H17BrO4S — CID 81488271

IUPAC3-bromo-4-methyl-5-pentylsulfonylbenzoic acid
SMILESCCCCCS(=O)(=O)c1cc(C(=O)O)cc(Br)c1C
InChIInChI=1S/C13H17BrO4S/c1-3-4-5-6-19(17,18)12-8-10(13(15)16)7-11(14)9(12)2/h7-8H,3-6H2,1-2H3,(H,15,16)
InChIKeyJKZPSGFTGHEUHG-UHFFFAOYSA-N
MW349.25 g/mol
LogP3.42
Rot. Bonds6

About 3-bromo-4-methyl-5-pentylsulfonylbenzoic acid

3-bromo-4-methyl-5-pentylsulfonylbenzoic acid (PubChem CID 81488271) has the molecular formula C13H17BrO4S and a molecular weight of 349.25 g/mol. Its IUPAC name is 3-bromo-4-methyl-5-pentylsulfonylbenzoic acid.

Molecular Properties

Compound Name3-bromo-4-methyl-5-pentylsulfonylbenzoic acid
PubChem CID81488271
Molecular FormulaC13H17BrO4S
Molecular Weight349.25 g/mol
Exact Mass348.00
IUPAC Name3-bromo-4-methyl-5-pentylsulfonylbenzoic acid
SMILESCCCCCS(=O)(=O)c1cc(C(=O)O)cc(Br)c1C
InChIInChI=1S/C13H17BrO4S/c1-3-4-5-6-19(17,18)12-8-10(13(15)16)7-11(14)9(12)2/h7-8H,3-6H2,1-2H3,(H,15,16)
InChIKeyJKZPSGFTGHEUHG-UHFFFAOYSA-N
XLogP3.42
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.25
LogP ≤ 53.42
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

3-bromo-5-[3-(dimethylamino)propylsulfonyl]-4-methylbenzoic acid
CID 114525765
3-bromo-5-(2-ethylbutylsulfonyl)-4-methylbenzoic acid
CID 82928754
3-butylsulfonyl-5-fluoro-4-methylbenzoic acid
CID 43510452
3,4-difluoro-5-pentylsulfonylbenzoic acid
CID 105115938
3-bromo-5-(2,3-dihydroxypropylsulfonyl)-4-methylbenzoic acid
CID 82850567
3-bromo-4-methyl-5-[2-(2-methylpropoxy)ethylsulfonyl]benzoic acid
CID 106454152
3-(5-hydroxypentylsulfonyl)-4,5-dimethylbenzoic acid
CID 62229233
3-bromo-5-[(E)-3-chloroprop-2-enyl]sulfonyl-4-methylbenzoic acid
CID 81487887
4-chloro-3-pentylsulfonylbenzoic acid
CID 43323777
4-chloro-3-octylsulfonylbenzoic acid
CID 43323778
3-bromo-5-[ethyl(propan-2-yl)sulfamoyl]-4-methylbenzoic acid
CID 81488453
4-methoxy-3-pentylsulfonylbenzoic acid
CID 43323245

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-methyl-5-pentylsulfonylbenzoic acid?
The IUPAC name of 3-bromo-4-methyl-5-pentylsulfonylbenzoic acid (CID 81488271) is 3-bromo-4-methyl-5-pentylsulfonylbenzoic acid.
What is the SMILES notation for 3-bromo-4-methyl-5-pentylsulfonylbenzoic acid?
The canonical SMILES for 3-bromo-4-methyl-5-pentylsulfonylbenzoic acid is CCCCCS(=O)(=O)c1cc(C(=O)O)cc(Br)c1C.
What is the InChIKey of 3-bromo-4-methyl-5-pentylsulfonylbenzoic acid?
The InChIKey is JKZPSGFTGHEUHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrO4S/c1-3-4-5-6-19(17,18)12-8-10(13(15)16)7-11(14)9(12)2/h7-8H,3-6H2,1-2H3,(H,15,16).
What are the key properties of 3-bromo-4-methyl-5-pentylsulfonylbenzoic acid?
3-bromo-4-methyl-5-pentylsulfonylbenzoic acid has a molecular weight of 349.25 g/mol, XLogP of 3.42, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-methyl-5-pentylsulfonylbenzoic acid is sourced from PubChem (CID 81488271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).