3-bromo-5-(2-ethylbutylsulfonyl)-4-methylbenzoic acid

C14H19BrO4S — CID 82928754

IUPAC3-bromo-5-(2-ethylbutylsulfonyl)-4-methylbenzoic acid
SMILESCCC(CC)CS(=O)(=O)c1cc(C(=O)O)cc(Br)c1C
InChIInChI=1S/C14H19BrO4S/c1-4-10(5-2)8-20(18,19)13-7-11(14(16)17)6-12(15)9(13)3/h6-7,10H,4-5,8H2,1-3H3,(H,16,17)
InChIKeyGIVDBTWVKLXJAC-UHFFFAOYSA-N
MW363.27 g/mol
LogP3.67
Rot. Bonds6

About 3-bromo-5-(2-ethylbutylsulfonyl)-4-methylbenzoic acid

3-bromo-5-(2-ethylbutylsulfonyl)-4-methylbenzoic acid (PubChem CID 82928754) has the molecular formula C14H19BrO4S and a molecular weight of 363.27 g/mol. Its IUPAC name is 3-bromo-5-(2-ethylbutylsulfonyl)-4-methylbenzoic acid.

Molecular Properties

Compound Name3-bromo-5-(2-ethylbutylsulfonyl)-4-methylbenzoic acid
PubChem CID82928754
Molecular FormulaC14H19BrO4S
Molecular Weight363.27 g/mol
Exact Mass362.02
IUPAC Name3-bromo-5-(2-ethylbutylsulfonyl)-4-methylbenzoic acid
SMILESCCC(CC)CS(=O)(=O)c1cc(C(=O)O)cc(Br)c1C
InChIInChI=1S/C14H19BrO4S/c1-4-10(5-2)8-20(18,19)13-7-11(14(16)17)6-12(15)9(13)3/h6-7,10H,4-5,8H2,1-3H3,(H,16,17)
InChIKeyGIVDBTWVKLXJAC-UHFFFAOYSA-N
XLogP3.67
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.27
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-bromo-5-(2,3-dihydroxypropylsulfonyl)-4-methylbenzoic acid
CID 82850567
3-bromo-4-methyl-5-pentylsulfonylbenzoic acid
CID 81488271
3-bromo-5-[ethyl(propan-2-yl)sulfamoyl]-4-methylbenzoic acid
CID 81488453
3-bromo-5-[(E)-3-chloroprop-2-enyl]sulfonyl-4-methylbenzoic acid
CID 81487887
3-bromo-5-[3-(dimethylamino)propylsulfonyl]-4-methylbenzoic acid
CID 114525765
3-bromo-4-methyl-5-[2-(2-methylpropoxy)ethylsulfonyl]benzoic acid
CID 106454152
3-bromo-4-methyl-5-(2-methylpropylsulfamoyl)benzoic acid
CID 81476492
3-bromo-4-methyl-5-[methyl(2-methylbutan-2-yl)sulfamoyl]benzoic acid
CID 81479875
3-bromo-4-methyl-5-[methyl(1-methylsulfanylpropan-2-yl)sulfamoyl]benzoic acid
CID 115985555
3-bromo-4-methyl-5-[methyl(2-methylpropyl)sulfamoyl]benzoic acid
CID 81488672
3-bromo-5-(1-hydroxypropan-2-ylsulfamoyl)-4-methylbenzoic acid
CID 81488308
3-bromo-4-methyl-5-[(4-methyl-1,2,5-oxadiazol-3-yl)methylsulfonyl]benzoic acid
CID 81480259

Frequently Asked Questions

What is the IUPAC name of 3-bromo-5-(2-ethylbutylsulfonyl)-4-methylbenzoic acid?
The IUPAC name of 3-bromo-5-(2-ethylbutylsulfonyl)-4-methylbenzoic acid (CID 82928754) is 3-bromo-5-(2-ethylbutylsulfonyl)-4-methylbenzoic acid.
What is the SMILES notation for 3-bromo-5-(2-ethylbutylsulfonyl)-4-methylbenzoic acid?
The canonical SMILES for 3-bromo-5-(2-ethylbutylsulfonyl)-4-methylbenzoic acid is CCC(CC)CS(=O)(=O)c1cc(C(=O)O)cc(Br)c1C.
What is the InChIKey of 3-bromo-5-(2-ethylbutylsulfonyl)-4-methylbenzoic acid?
The InChIKey is GIVDBTWVKLXJAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19BrO4S/c1-4-10(5-2)8-20(18,19)13-7-11(14(16)17)6-12(15)9(13)3/h6-7,10H,4-5,8H2,1-3H3,(H,16,17).
What are the key properties of 3-bromo-5-(2-ethylbutylsulfonyl)-4-methylbenzoic acid?
3-bromo-5-(2-ethylbutylsulfonyl)-4-methylbenzoic acid has a molecular weight of 363.27 g/mol, XLogP of 3.67, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-5-(2-ethylbutylsulfonyl)-4-methylbenzoic acid is sourced from PubChem (CID 82928754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).