3-formylpentane-3-sulfonic acid

C6H12O4S — CID 174571660

IUPAC3-formylpentane-3-sulfonic acid
SMILESCCC(C=O)(CC)S(=O)(=O)O
InChIInChI=1S/C6H12O4S/c1-3-6(4-2,5-7)11(8,9)10/h5H,3-4H2,1-2H3,(H,8,9,10)
InChIKeyJKIYMPGTNNNEPI-UHFFFAOYSA-N
MW180.22 g/mol
LogP0.63
Rot. Bonds4

About 3-formylpentane-3-sulfonic acid

3-formylpentane-3-sulfonic acid (PubChem CID 174571660) has the molecular formula C6H12O4S and a molecular weight of 180.22 g/mol. Its IUPAC name is 3-formylpentane-3-sulfonic acid.

Molecular Properties

Compound Name3-formylpentane-3-sulfonic acid
PubChem CID174571660
Molecular FormulaC6H12O4S
Molecular Weight180.22 g/mol
Exact Mass180.05
IUPAC Name3-formylpentane-3-sulfonic acid
SMILESCCC(C=O)(CC)S(=O)(=O)O
InChIInChI=1S/C6H12O4S/c1-3-6(4-2,5-7)11(8,9)10/h5H,3-4H2,1-2H3,(H,8,9,10)
InChIKeyJKIYMPGTNNNEPI-UHFFFAOYSA-N
XLogP0.63
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.22
LogP ≤ 50.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

3-formyl-1-oxopentadecane-3-sulfonic acid
CID 87795568
3-ethylpentane-3-sulfonic acid
CID 20540424
ethanesulfonic acid;formic acid
CID 87503053
1,1-diaminopropane-1-sulfonic acid
CID 87299428
sodium;3-ethylpentane-3-sulfonic acid;hydride
CID 173432345
copper;1-hydroxypropane-1,1-disulfonic acid
CID 174846958
2-cyanobutane-2-sulfonic acid;2-methyl-1-oxopropane-2-sulfonic acid
CID 174311742
3-hydroxypent-1-ene-3-sulfonic acid
CID 141483344
ethanesulfonic acid;2-methylpropane-2-sulfonic acid
CID 88898016
1,3-diaminopentane-3-sulfonic acid
CID 135144656
2,2,3,3-tetraethylbutanedial
CID 154181619
CID 88500193
CID 88500193

Frequently Asked Questions

What is the IUPAC name of 3-formylpentane-3-sulfonic acid?
The IUPAC name of 3-formylpentane-3-sulfonic acid (CID 174571660) is 3-formylpentane-3-sulfonic acid.
What is the SMILES notation for 3-formylpentane-3-sulfonic acid?
The canonical SMILES for 3-formylpentane-3-sulfonic acid is CCC(C=O)(CC)S(=O)(=O)O.
What is the InChIKey of 3-formylpentane-3-sulfonic acid?
The InChIKey is JKIYMPGTNNNEPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12O4S/c1-3-6(4-2,5-7)11(8,9)10/h5H,3-4H2,1-2H3,(H,8,9,10).
What are the key properties of 3-formylpentane-3-sulfonic acid?
3-formylpentane-3-sulfonic acid has a molecular weight of 180.22 g/mol, XLogP of 0.63, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-formylpentane-3-sulfonic acid is sourced from PubChem (CID 174571660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).