4-ethylsulfonylbutanoic acid

C6H12O4S — CID 43444434

IUPAC4-ethylsulfonylbutanoic acid
SMILESCCS(=O)(=O)CCCC(=O)O
InChIInChI=1S/C6H12O4S/c1-2-11(9,10)5-3-4-6(7)8/h2-5H2,1H3,(H,7,8)
InChIKeyWJFMVSIELVXXJC-UHFFFAOYSA-N
MW180.22 g/mol
LogP0.29
Rot. Bonds5

About 4-ethylsulfonylbutanoic acid

4-ethylsulfonylbutanoic acid (PubChem CID 43444434) has the molecular formula C6H12O4S and a molecular weight of 180.22 g/mol. Its IUPAC name is 4-ethylsulfonylbutanoic acid.

Molecular Properties

Compound Name4-ethylsulfonylbutanoic acid
PubChem CID43444434
Molecular FormulaC6H12O4S
Molecular Weight180.22 g/mol
Exact Mass180.05
IUPAC Name4-ethylsulfonylbutanoic acid
SMILESCCS(=O)(=O)CCCC(=O)O
InChIInChI=1S/C6H12O4S/c1-2-11(9,10)5-3-4-6(7)8/h2-5H2,1H3,(H,7,8)
InChIKeyWJFMVSIELVXXJC-UHFFFAOYSA-N
XLogP0.29
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.22
LogP ≤ 50.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-ethylsulfonylbutanoic acid?
The IUPAC name of 4-ethylsulfonylbutanoic acid (CID 43444434) is 4-ethylsulfonylbutanoic acid.
What is the SMILES notation for 4-ethylsulfonylbutanoic acid?
The canonical SMILES for 4-ethylsulfonylbutanoic acid is CCS(=O)(=O)CCCC(=O)O.
What is the InChIKey of 4-ethylsulfonylbutanoic acid?
The InChIKey is WJFMVSIELVXXJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12O4S/c1-2-11(9,10)5-3-4-6(7)8/h2-5H2,1H3,(H,7,8).
What are the key properties of 4-ethylsulfonylbutanoic acid?
4-ethylsulfonylbutanoic acid has a molecular weight of 180.22 g/mol, XLogP of 0.29, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethylsulfonylbutanoic acid is sourced from PubChem (CID 43444434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).