(2R)-2,3-dimethyl-2-(4-methylphenyl)sulfonylbutanoic acid

C13H18O4S — CID 139069600

IUPAC(2R)-2,3-dimethyl-2-(4-methylphenyl)sulfonylbutanoic acid
SMILESCc1ccc(S(=O)(=O)[C@@](C)(C(=O)O)C(C)C)cc1
InChIInChI=1S/C13H18O4S/c1-9(2)13(4,12(14)15)18(16,17)11-7-5-10(3)6-8-11/h5-9H,1-4H3,(H,14,15)/t13-/m1/s1
InChIKeyOLVGMBCSHCRZPY-CYBMUJFWSA-N
MW270.35 g/mol
LogP2.27
Rot. Bonds4

About (2R)-2,3-dimethyl-2-(4-methylphenyl)sulfonylbutanoic acid

(2R)-2,3-dimethyl-2-(4-methylphenyl)sulfonylbutanoic acid (PubChem CID 139069600) has the molecular formula C13H18O4S and a molecular weight of 270.35 g/mol. Its IUPAC name is (2R)-2,3-dimethyl-2-(4-methylphenyl)sulfonylbutanoic acid.

Molecular Properties

Compound Name(2R)-2,3-dimethyl-2-(4-methylphenyl)sulfonylbutanoic acid
PubChem CID139069600
Molecular FormulaC13H18O4S
Molecular Weight270.35 g/mol
Exact Mass270.09
IUPAC Name(2R)-2,3-dimethyl-2-(4-methylphenyl)sulfonylbutanoic acid
SMILESCc1ccc(S(=O)(=O)[C@@](C)(C(=O)O)C(C)C)cc1
InChIInChI=1S/C13H18O4S/c1-9(2)13(4,12(14)15)18(16,17)11-7-5-10(3)6-8-11/h5-9H,1-4H3,(H,14,15)/t13-/m1/s1
InChIKeyOLVGMBCSHCRZPY-CYBMUJFWSA-N
XLogP2.27
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 ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(4-Tolylsulphonyl)acetic acid
CID 77538
3-[(3,4-Dimethylphenyl)sulfonyl]propanoic acid
CID 776555
3-((4-Methylphenyl)thio)propionic acid
CID 83694
4-Mesylphenylacetic acid
CID 572345
2-(4-Phenylphenyl)sulfonylacetic acid
CID 515118
3-(Biphenyl-4-sulfonyl)-propionic acid
CID 515130
Methyl (4-methylbenzene-1-sulfonyl)acetate
CID 39660
4-[(4-Methylphenyl)sulfanyl]butanoic acid
CID 276889
3-(4-Methylbenzenesulfonyl)propanoic acid
CID 780814
2-[4-(Propane-2-sulfonyl)phenyl]acetic acid
CID 30545073
4-(4-Methylphenyl)sulfonyl-4-oxanecarboxylic acid methyl ester
CID 3239604
(2E)-3-[(4-methylphenyl)sulfonyl]prop-2-enoic acid
CID 6226713

Frequently Asked Questions

What is the IUPAC name of (2R)-2,3-dimethyl-2-(4-methylphenyl)sulfonylbutanoic acid?
The IUPAC name of (2R)-2,3-dimethyl-2-(4-methylphenyl)sulfonylbutanoic acid (CID 139069600) is (2R)-2,3-dimethyl-2-(4-methylphenyl)sulfonylbutanoic acid.
What is the SMILES notation for (2R)-2,3-dimethyl-2-(4-methylphenyl)sulfonylbutanoic acid?
The canonical SMILES for (2R)-2,3-dimethyl-2-(4-methylphenyl)sulfonylbutanoic acid is Cc1ccc(S(=O)(=O)[C@@](C)(C(=O)O)C(C)C)cc1.
What is the InChIKey of (2R)-2,3-dimethyl-2-(4-methylphenyl)sulfonylbutanoic acid?
The InChIKey is OLVGMBCSHCRZPY-CYBMUJFWSA-N. The full InChI is InChI=1S/C13H18O4S/c1-9(2)13(4,12(14)15)18(16,17)11-7-5-10(3)6-8-11/h5-9H,1-4H3,(H,14,15)/t13-/m1/s1.
What are the key properties of (2R)-2,3-dimethyl-2-(4-methylphenyl)sulfonylbutanoic acid?
(2R)-2,3-dimethyl-2-(4-methylphenyl)sulfonylbutanoic acid has a molecular weight of 270.35 g/mol, XLogP of 2.27, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2,3-dimethyl-2-(4-methylphenyl)sulfonylbutanoic acid is sourced from PubChem (CID 139069600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).