3-butan-2-ylsulfonyl-4,5-dimethylbenzoic acid

C13H18O4S — CID 43140705

IUPAC3-butan-2-ylsulfonyl-4,5-dimethylbenzoic acid
SMILESCCC(C)S(=O)(=O)c1cc(C(=O)O)cc(C)c1C
InChIInChI=1S/C13H18O4S/c1-5-9(3)18(16,17)12-7-11(13(14)15)6-8(2)10(12)4/h6-7,9H,5H2,1-4H3,(H,14,15)
InChIKeyROKUZRUYSGOYGZ-UHFFFAOYSA-N
MW270.35 g/mol
LogP2.57
Rot. Bonds4

About 3-butan-2-ylsulfonyl-4,5-dimethylbenzoic acid

3-butan-2-ylsulfonyl-4,5-dimethylbenzoic acid (PubChem CID 43140705) has the molecular formula C13H18O4S and a molecular weight of 270.35 g/mol. Its IUPAC name is 3-butan-2-ylsulfonyl-4,5-dimethylbenzoic acid.

Molecular Properties

Compound Name3-butan-2-ylsulfonyl-4,5-dimethylbenzoic acid
PubChem CID43140705
Molecular FormulaC13H18O4S
Molecular Weight270.35 g/mol
Exact Mass270.09
IUPAC Name3-butan-2-ylsulfonyl-4,5-dimethylbenzoic acid
SMILESCCC(C)S(=O)(=O)c1cc(C(=O)O)cc(C)c1C
InChIInChI=1S/C13H18O4S/c1-5-9(3)18(16,17)12-7-11(13(14)15)6-8(2)10(12)4/h6-7,9H,5H2,1-4H3,(H,14,15)
InChIKeyROKUZRUYSGOYGZ-UHFFFAOYSA-N
XLogP2.57
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.35
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-butan-2-ylsulfonyl-4-methylbenzoic acid
CID 43140818
3-[butan-2-yl(methyl)sulfamoyl]-4,5-dimethylbenzoic acid
CID 43272671
3,4-dimethyl-5-(3-methylpentan-3-ylsulfamoyl)benzoic acid
CID 106328337
3-(4-hydroxybutan-2-ylsulfamoyl)-4,5-dimethylbenzoic acid
CID 83176295
3-[(3-hydroxy-2-methylpropyl)sulfamoyl]-4,5-dimethylbenzoic acid
CID 65033957
3,4-dimethyl-5-(4-methylpentylsulfamoyl)benzoic acid
CID 60744953
3-(1-aminoethyl)-4,5-dimethylbenzoic acid
CID 117283854
3-[(1-hydroxy-2-methylbutan-2-yl)sulfamoyl]-4,5-dimethylbenzoic acid
CID 64551163
3-[2-hydroxyethyl(methyl)sulfamoyl]-4,5-dimethylbenzoic acid
CID 54876272
3-bromo-5-[ethyl(propan-2-yl)sulfamoyl]-4-methylbenzoic acid
CID 81488453
3-[cyclopropyl(ethyl)sulfamoyl]-4,5-dimethylbenzoic acid
CID 43243323
3-(2,3-dihydroxypropylsulfamoyl)-4,5-dimethylbenzoic acid
CID 66169951

Frequently Asked Questions

What is the IUPAC name of 3-butan-2-ylsulfonyl-4,5-dimethylbenzoic acid?
The IUPAC name of 3-butan-2-ylsulfonyl-4,5-dimethylbenzoic acid (CID 43140705) is 3-butan-2-ylsulfonyl-4,5-dimethylbenzoic acid.
What is the SMILES notation for 3-butan-2-ylsulfonyl-4,5-dimethylbenzoic acid?
The canonical SMILES for 3-butan-2-ylsulfonyl-4,5-dimethylbenzoic acid is CCC(C)S(=O)(=O)c1cc(C(=O)O)cc(C)c1C.
What is the InChIKey of 3-butan-2-ylsulfonyl-4,5-dimethylbenzoic acid?
The InChIKey is ROKUZRUYSGOYGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O4S/c1-5-9(3)18(16,17)12-7-11(13(14)15)6-8(2)10(12)4/h6-7,9H,5H2,1-4H3,(H,14,15).
What are the key properties of 3-butan-2-ylsulfonyl-4,5-dimethylbenzoic acid?
3-butan-2-ylsulfonyl-4,5-dimethylbenzoic acid has a molecular weight of 270.35 g/mol, XLogP of 2.57, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butan-2-ylsulfonyl-4,5-dimethylbenzoic acid is sourced from PubChem (CID 43140705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).