3-bromo-5-(2,3-dihydroxypropylsulfonyl)-4-methylbenzoic acid

C11H13BrO6S — CID 82850567

IUPAC3-bromo-5-(2,3-dihydroxypropylsulfonyl)-4-methylbenzoic acid
SMILESCc1c(Br)cc(C(=O)O)cc1S(=O)(=O)CC(O)CO
InChIInChI=1S/C11H13BrO6S/c1-6-9(12)2-7(11(15)16)3-10(6)19(17,18)5-8(14)4-13/h2-3,8,13-14H,4-5H2,1H3,(H,15,16)
InChIKeyLLGPYJUXIRWNKJ-UHFFFAOYSA-N
MW353.19 g/mol
LogP0.58
Rot. Bonds5

About 3-bromo-5-(2,3-dihydroxypropylsulfonyl)-4-methylbenzoic acid

3-bromo-5-(2,3-dihydroxypropylsulfonyl)-4-methylbenzoic acid (PubChem CID 82850567) has the molecular formula C11H13BrO6S and a molecular weight of 353.19 g/mol. Its IUPAC name is 3-bromo-5-(2,3-dihydroxypropylsulfonyl)-4-methylbenzoic acid.

Molecular Properties

Compound Name3-bromo-5-(2,3-dihydroxypropylsulfonyl)-4-methylbenzoic acid
PubChem CID82850567
Molecular FormulaC11H13BrO6S
Molecular Weight353.19 g/mol
Exact Mass351.96
IUPAC Name3-bromo-5-(2,3-dihydroxypropylsulfonyl)-4-methylbenzoic acid
SMILESCc1c(Br)cc(C(=O)O)cc1S(=O)(=O)CC(O)CO
InChIInChI=1S/C11H13BrO6S/c1-6-9(12)2-7(11(15)16)3-10(6)19(17,18)5-8(14)4-13/h2-3,8,13-14H,4-5H2,1H3,(H,15,16)
InChIKeyLLGPYJUXIRWNKJ-UHFFFAOYSA-N
XLogP0.58
TPSA111.90 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.19
LogP ≤ 50.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

3-bromo-5-(2-ethylbutylsulfonyl)-4-methylbenzoic acid
CID 82928754
3-bromo-4-methyl-5-pentylsulfonylbenzoic acid
CID 81488271
3-bromo-5-(1-hydroxypropan-2-ylsulfamoyl)-4-methylbenzoic acid
CID 81488308
3-bromo-5-[(E)-3-chloroprop-2-enyl]sulfonyl-4-methylbenzoic acid
CID 81487887
5-chloro-3-(2,3-dihydroxypropylsulfonyl)-2-methylbenzoic acid
CID 82891231
3-bromo-5-[[(2S)-1-hydroxy-3-methylbutan-2-yl]sulfamoyl]-4-methylbenzoic acid
CID 81480058
3-(2,3-dihydroxypropylsulfonyl)-4-fluorobenzoic acid
CID 82850938
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-5-[ethyl(propan-2-yl)sulfamoyl]-4-methylbenzoic acid
CID 81488453
3-bromo-5-[(3-hydroxy-2,2-dimethylpropyl)sulfamoyl]-4-methylbenzoic acid
CID 115358262

Frequently Asked Questions

What is the IUPAC name of 3-bromo-5-(2,3-dihydroxypropylsulfonyl)-4-methylbenzoic acid?
The IUPAC name of 3-bromo-5-(2,3-dihydroxypropylsulfonyl)-4-methylbenzoic acid (CID 82850567) is 3-bromo-5-(2,3-dihydroxypropylsulfonyl)-4-methylbenzoic acid.
What is the SMILES notation for 3-bromo-5-(2,3-dihydroxypropylsulfonyl)-4-methylbenzoic acid?
The canonical SMILES for 3-bromo-5-(2,3-dihydroxypropylsulfonyl)-4-methylbenzoic acid is Cc1c(Br)cc(C(=O)O)cc1S(=O)(=O)CC(O)CO.
What is the InChIKey of 3-bromo-5-(2,3-dihydroxypropylsulfonyl)-4-methylbenzoic acid?
The InChIKey is LLGPYJUXIRWNKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13BrO6S/c1-6-9(12)2-7(11(15)16)3-10(6)19(17,18)5-8(14)4-13/h2-3,8,13-14H,4-5H2,1H3,(H,15,16).
What are the key properties of 3-bromo-5-(2,3-dihydroxypropylsulfonyl)-4-methylbenzoic acid?
3-bromo-5-(2,3-dihydroxypropylsulfonyl)-4-methylbenzoic acid has a molecular weight of 353.19 g/mol, XLogP of 0.58, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-5-(2,3-dihydroxypropylsulfonyl)-4-methylbenzoic acid is sourced from PubChem (CID 82850567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).