2-(methylsulfonylmethyl)pentanoic acid

C7H14O4S — CID 59918538

IUPAC2-(methylsulfonylmethyl)pentanoic acid
SMILESCCCC(CS(C)(=O)=O)C(=O)O
InChIInChI=1S/C7H14O4S/c1-3-4-6(7(8)9)5-12(2,10)11/h6H,3-5H2,1-2H3,(H,8,9)
InChIKeyHATQYVSLAINOSE-UHFFFAOYSA-N
MW194.25 g/mol
LogP0.53
Rot. Bonds5

About 2-(methylsulfonylmethyl)pentanoic acid

2-(methylsulfonylmethyl)pentanoic acid (PubChem CID 59918538) has the molecular formula C7H14O4S and a molecular weight of 194.25 g/mol. Its IUPAC name is 2-(methylsulfonylmethyl)pentanoic acid.

Molecular Properties

Compound Name2-(methylsulfonylmethyl)pentanoic acid
PubChem CID59918538
Molecular FormulaC7H14O4S
Molecular Weight194.25 g/mol
Exact Mass194.06
IUPAC Name2-(methylsulfonylmethyl)pentanoic acid
SMILESCCCC(CS(C)(=O)=O)C(=O)O
InChIInChI=1S/C7H14O4S/c1-3-4-6(7(8)9)5-12(2,10)11/h6H,3-5H2,1-2H3,(H,8,9)
InChIKeyHATQYVSLAINOSE-UHFFFAOYSA-N
XLogP0.53
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
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

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Frequently Asked Questions

What is the IUPAC name of 2-(methylsulfonylmethyl)pentanoic acid?
The IUPAC name of 2-(methylsulfonylmethyl)pentanoic acid (CID 59918538) is 2-(methylsulfonylmethyl)pentanoic acid.
What is the SMILES notation for 2-(methylsulfonylmethyl)pentanoic acid?
The canonical SMILES for 2-(methylsulfonylmethyl)pentanoic acid is CCCC(CS(C)(=O)=O)C(=O)O.
What is the InChIKey of 2-(methylsulfonylmethyl)pentanoic acid?
The InChIKey is HATQYVSLAINOSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H14O4S/c1-3-4-6(7(8)9)5-12(2,10)11/h6H,3-5H2,1-2H3,(H,8,9).
What are the key properties of 2-(methylsulfonylmethyl)pentanoic acid?
2-(methylsulfonylmethyl)pentanoic acid has a molecular weight of 194.25 g/mol, XLogP of 0.53, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(methylsulfonylmethyl)pentanoic acid is sourced from PubChem (CID 59918538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).