3-methyl-3-methylsulfonylbutanoic acid

C6H12O4S — CID 18409001

IUPAC3-methyl-3-methylsulfonylbutanoic acid
SMILESCC(C)(CC(=O)O)S(C)(=O)=O
InChIInChI=1S/C6H12O4S/c1-6(2,4-5(7)8)11(3,9)10/h4H2,1-3H3,(H,7,8)
InChIKeyMQTZUKPHZMUGHH-UHFFFAOYSA-N
MW180.22 g/mol
LogP0.28
Rot. Bonds3

About 3-methyl-3-methylsulfonylbutanoic acid

3-methyl-3-methylsulfonylbutanoic acid (PubChem CID 18409001) has the molecular formula C6H12O4S and a molecular weight of 180.22 g/mol. Its IUPAC name is 3-methyl-3-methylsulfonylbutanoic acid.

Molecular Properties

Compound Name3-methyl-3-methylsulfonylbutanoic acid
PubChem CID18409001
Molecular FormulaC6H12O4S
Molecular Weight180.22 g/mol
Exact Mass180.05
IUPAC Name3-methyl-3-methylsulfonylbutanoic acid
SMILESCC(C)(CC(=O)O)S(C)(=O)=O
InChIInChI=1S/C6H12O4S/c1-6(2,4-5(7)8)11(3,9)10/h4H2,1-3H3,(H,7,8)
InChIKeyMQTZUKPHZMUGHH-UHFFFAOYSA-N
XLogP0.28
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.22
LogP ≤ 50.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-3-methylsulfonylbutanoic acid?
The IUPAC name of 3-methyl-3-methylsulfonylbutanoic acid (CID 18409001) is 3-methyl-3-methylsulfonylbutanoic acid.
What is the SMILES notation for 3-methyl-3-methylsulfonylbutanoic acid?
The canonical SMILES for 3-methyl-3-methylsulfonylbutanoic acid is CC(C)(CC(=O)O)S(C)(=O)=O.
What is the InChIKey of 3-methyl-3-methylsulfonylbutanoic acid?
The InChIKey is MQTZUKPHZMUGHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12O4S/c1-6(2,4-5(7)8)11(3,9)10/h4H2,1-3H3,(H,7,8).
What are the key properties of 3-methyl-3-methylsulfonylbutanoic acid?
3-methyl-3-methylsulfonylbutanoic acid has a molecular weight of 180.22 g/mol, XLogP of 0.28, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-3-methylsulfonylbutanoic acid is sourced from PubChem (CID 18409001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).