2,2-dimethyl-5-methylsulfonylpentanoic acid

C8H16O4S — CID 63191211

IUPAC2,2-dimethyl-5-methylsulfonylpentanoic acid
SMILESCC(C)(CCCS(C)(=O)=O)C(=O)O
InChIInChI=1S/C8H16O4S/c1-8(2,7(9)10)5-4-6-13(3,11)12/h4-6H2,1-3H3,(H,9,10)
InChIKeyBOPJXQBATNDRKX-UHFFFAOYSA-N
MW208.28 g/mol
LogP0.92
Rot. Bonds5

About 2,2-dimethyl-5-methylsulfonylpentanoic acid

2,2-dimethyl-5-methylsulfonylpentanoic acid (PubChem CID 63191211) has the molecular formula C8H16O4S and a molecular weight of 208.28 g/mol. Its IUPAC name is 2,2-dimethyl-5-methylsulfonylpentanoic acid.

Molecular Properties

Compound Name2,2-dimethyl-5-methylsulfonylpentanoic acid
PubChem CID63191211
Molecular FormulaC8H16O4S
Molecular Weight208.28 g/mol
Exact Mass208.08
IUPAC Name2,2-dimethyl-5-methylsulfonylpentanoic acid
SMILESCC(C)(CCCS(C)(=O)=O)C(=O)O
InChIInChI=1S/C8H16O4S/c1-8(2,7(9)10)5-4-6-13(3,11)12/h4-6H2,1-3H3,(H,9,10)
InChIKeyBOPJXQBATNDRKX-UHFFFAOYSA-N
XLogP0.92
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.28
LogP ≤ 50.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-5-methylsulfonylpentanoic acid?
The IUPAC name of 2,2-dimethyl-5-methylsulfonylpentanoic acid (CID 63191211) is 2,2-dimethyl-5-methylsulfonylpentanoic acid.
What is the SMILES notation for 2,2-dimethyl-5-methylsulfonylpentanoic acid?
The canonical SMILES for 2,2-dimethyl-5-methylsulfonylpentanoic acid is CC(C)(CCCS(C)(=O)=O)C(=O)O.
What is the InChIKey of 2,2-dimethyl-5-methylsulfonylpentanoic acid?
The InChIKey is BOPJXQBATNDRKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16O4S/c1-8(2,7(9)10)5-4-6-13(3,11)12/h4-6H2,1-3H3,(H,9,10).
What are the key properties of 2,2-dimethyl-5-methylsulfonylpentanoic acid?
2,2-dimethyl-5-methylsulfonylpentanoic acid has a molecular weight of 208.28 g/mol, XLogP of 0.92, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-5-methylsulfonylpentanoic acid is sourced from PubChem (CID 63191211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).