2,2-dimethyl-4-methylsulfonylbutanoic acid

C7H14O4S — CID 62740238

IUPAC2,2-dimethyl-4-methylsulfonylbutanoic acid
SMILESCC(C)(CCS(C)(=O)=O)C(=O)O
InChIInChI=1S/C7H14O4S/c1-7(2,6(8)9)4-5-12(3,10)11/h4-5H2,1-3H3,(H,8,9)
InChIKeyBROOUFGFLBZXHP-UHFFFAOYSA-N
MW194.25 g/mol
LogP0.53
Rot. Bonds4

About 2,2-dimethyl-4-methylsulfonylbutanoic acid

2,2-dimethyl-4-methylsulfonylbutanoic acid (PubChem CID 62740238) has the molecular formula C7H14O4S and a molecular weight of 194.25 g/mol. Its IUPAC name is 2,2-dimethyl-4-methylsulfonylbutanoic acid.

Molecular Properties

Compound Name2,2-dimethyl-4-methylsulfonylbutanoic acid
PubChem CID62740238
Molecular FormulaC7H14O4S
Molecular Weight194.25 g/mol
Exact Mass194.06
IUPAC Name2,2-dimethyl-4-methylsulfonylbutanoic acid
SMILESCC(C)(CCS(C)(=O)=O)C(=O)O
InChIInChI=1S/C7H14O4S/c1-7(2,6(8)9)4-5-12(3,10)11/h4-5H2,1-3H3,(H,8,9)
InChIKeyBROOUFGFLBZXHP-UHFFFAOYSA-N
XLogP0.53
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.25
LogP ≤ 50.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 2,2-dimethyl-4-methylsulfonylbutanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-4-methylsulfonylbutanoic acid?
The IUPAC name of 2,2-dimethyl-4-methylsulfonylbutanoic acid (CID 62740238) is 2,2-dimethyl-4-methylsulfonylbutanoic acid.
What is the SMILES notation for 2,2-dimethyl-4-methylsulfonylbutanoic acid?
The canonical SMILES for 2,2-dimethyl-4-methylsulfonylbutanoic acid is CC(C)(CCS(C)(=O)=O)C(=O)O.
What is the InChIKey of 2,2-dimethyl-4-methylsulfonylbutanoic acid?
The InChIKey is BROOUFGFLBZXHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H14O4S/c1-7(2,6(8)9)4-5-12(3,10)11/h4-5H2,1-3H3,(H,8,9).
What are the key properties of 2,2-dimethyl-4-methylsulfonylbutanoic acid?
2,2-dimethyl-4-methylsulfonylbutanoic acid has a molecular weight of 194.25 g/mol, XLogP of 0.53, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-4-methylsulfonylbutanoic acid is sourced from PubChem (CID 62740238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).