2-(2,5-dimethylphenyl)sulfonyl-3-methylbutanoic acid

C13H18O4S — CID 43120494

IUPAC2-(2,5-dimethylphenyl)sulfonyl-3-methylbutanoic acid
SMILESCc1ccc(C)c(S(=O)(=O)C(C(=O)O)C(C)C)c1
InChIInChI=1S/C13H18O4S/c1-8(2)12(13(14)15)18(16,17)11-7-9(3)5-6-10(11)4/h5-8,12H,1-4H3,(H,14,15)
InChIKeySNDMAOCEIKALGL-UHFFFAOYSA-N
MW270.35 g/mol
LogP2.19
Rot. Bonds4

About 2-(2,5-dimethylphenyl)sulfonyl-3-methylbutanoic acid

2-(2,5-dimethylphenyl)sulfonyl-3-methylbutanoic acid (PubChem CID 43120494) has the molecular formula C13H18O4S and a molecular weight of 270.35 g/mol. Its IUPAC name is 2-(2,5-dimethylphenyl)sulfonyl-3-methylbutanoic acid.

Molecular Properties

Compound Name2-(2,5-dimethylphenyl)sulfonyl-3-methylbutanoic acid
PubChem CID43120494
Molecular FormulaC13H18O4S
Molecular Weight270.35 g/mol
Exact Mass270.09
IUPAC Name2-(2,5-dimethylphenyl)sulfonyl-3-methylbutanoic acid
SMILESCc1ccc(C)c(S(=O)(=O)C(C(=O)O)C(C)C)c1
InChIInChI=1S/C13H18O4S/c1-8(2)12(13(14)15)18(16,17)11-7-9(3)5-6-10(11)4/h5-8,12H,1-4H3,(H,14,15)
InChIKeySNDMAOCEIKALGL-UHFFFAOYSA-N
XLogP2.19
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 ≤ 52.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(difluoromethylsulfonyl)-1,4-dimethylbenzene
CID 4163708
2,5-dimethylbenzenesulfonic acid;ethane
CID 144520700
2,5-dimethylbenzenesulfonic acid;hydrochloride
CID 174425760
2,5-dimethylbenzenesulfonic acid;methane
CID 160542047
(2S,3R)-2-[(2,5-dimethylphenyl)sulfonylamino]-3-hydroxybutanoic acid
CID 14100896
2-amino-3-(2,5-dimethylphenyl)sulfonylpropanoic acid
CID 65442837
3-(1-carboxyethylsulfonyl)-4-methylbenzoic acid
CID 82365765
(2R)-4-amino-2-[(2,5-dimethylphenyl)sulfonylamino]-4-oxobutanoic acid
CID 28828841
4-amino-2-[(2,5-dimethylphenyl)sulfonylamino]-4-oxobutanoic acid
CID 43084160
2-[(2,5-dimethylphenyl)sulfonylamino]-3-methylbutanoate
CID 78429212
N-(2,4-dimethylpentan-3-yl)-2,5-dimethylbenzenesulfonamide
CID 53289057
(2S)-2-amino-3-phenylpropanoic acid;2,5-dimethylbenzenesulfonic acid
CID 86738996

Frequently Asked Questions

What is the IUPAC name of 2-(2,5-dimethylphenyl)sulfonyl-3-methylbutanoic acid?
The IUPAC name of 2-(2,5-dimethylphenyl)sulfonyl-3-methylbutanoic acid (CID 43120494) is 2-(2,5-dimethylphenyl)sulfonyl-3-methylbutanoic acid.
What is the SMILES notation for 2-(2,5-dimethylphenyl)sulfonyl-3-methylbutanoic acid?
The canonical SMILES for 2-(2,5-dimethylphenyl)sulfonyl-3-methylbutanoic acid is Cc1ccc(C)c(S(=O)(=O)C(C(=O)O)C(C)C)c1.
What is the InChIKey of 2-(2,5-dimethylphenyl)sulfonyl-3-methylbutanoic acid?
The InChIKey is SNDMAOCEIKALGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O4S/c1-8(2)12(13(14)15)18(16,17)11-7-9(3)5-6-10(11)4/h5-8,12H,1-4H3,(H,14,15).
What are the key properties of 2-(2,5-dimethylphenyl)sulfonyl-3-methylbutanoic acid?
2-(2,5-dimethylphenyl)sulfonyl-3-methylbutanoic acid has a molecular weight of 270.35 g/mol, XLogP of 2.19, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,5-dimethylphenyl)sulfonyl-3-methylbutanoic acid is sourced from PubChem (CID 43120494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).