2-oxo-3-sulfopentanoic acid

C5H8O6S — CID 151903506

IUPAC2-oxo-3-sulfopentanoic acid
SMILESCCC(C(=O)C(=O)O)S(=O)(=O)O
InChIInChI=1S/C5H8O6S/c1-2-3(12(9,10)11)4(6)5(7)8/h3H,2H2,1H3,(H,7,8)(H,9,10,11)
InChIKeySTGJXOCQMZWTCN-UHFFFAOYSA-N
MW196.18 g/mol
LogP-0.69
Rot. Bonds4

About 2-oxo-3-sulfopentanoic acid

2-oxo-3-sulfopentanoic acid (PubChem CID 151903506) has the molecular formula C5H8O6S and a molecular weight of 196.18 g/mol. Its IUPAC name is 2-oxo-3-sulfopentanoic acid.

Molecular Properties

Compound Name2-oxo-3-sulfopentanoic acid
PubChem CID151903506
Molecular FormulaC5H8O6S
Molecular Weight196.18 g/mol
Exact Mass196.00
IUPAC Name2-oxo-3-sulfopentanoic acid
SMILESCCC(C(=O)C(=O)O)S(=O)(=O)O
InChIInChI=1S/C5H8O6S/c1-2-3(12(9,10)11)4(6)5(7)8/h3H,2H2,1H3,(H,7,8)(H,9,10,11)
InChIKeySTGJXOCQMZWTCN-UHFFFAOYSA-N
XLogP-0.69
TPSA108.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.18
LogP ≤ 5-0.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-chloro-1-oxobutane-2-sulfonic acid
CID 57124585
4-sulfo-2-(1-sulfopropyl)hex-2-enoic acid
CID 173100332
1-amino-1-sulfanylidenebutane-2-sulfonic acid
CID 151185934
4-oxononane-3-sulfonic acid
CID 174768626
1-(2,2-dimethylhydrazinyl)-1-oxobutane-2-sulfonic acid
CID 174305594
2-chlorosulfonylbutanoic acid
CID 21454133
2-methylsulfonylbutanoic acid
CID 18360997
1-methoxysulfonyloxy-1-oxobutane-2-sulfonic acid
CID 22081134
2-sulfohexanoic acid
CID 71380963
2-sulfamoylbutanoic acid
CID 21241990
trimethyl-[2-(2-sulfobutanoyloxy)ethyl]azanium
CID 175376456
2-oxo-3-sulfanylpentanoic acid
CID 19937134

Frequently Asked Questions

What is the IUPAC name of 2-oxo-3-sulfopentanoic acid?
The IUPAC name of 2-oxo-3-sulfopentanoic acid (CID 151903506) is 2-oxo-3-sulfopentanoic acid.
What is the SMILES notation for 2-oxo-3-sulfopentanoic acid?
The canonical SMILES for 2-oxo-3-sulfopentanoic acid is CCC(C(=O)C(=O)O)S(=O)(=O)O.
What is the InChIKey of 2-oxo-3-sulfopentanoic acid?
The InChIKey is STGJXOCQMZWTCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H8O6S/c1-2-3(12(9,10)11)4(6)5(7)8/h3H,2H2,1H3,(H,7,8)(H,9,10,11).
What are the key properties of 2-oxo-3-sulfopentanoic acid?
2-oxo-3-sulfopentanoic acid has a molecular weight of 196.18 g/mol, XLogP of -0.69, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-oxo-3-sulfopentanoic acid is sourced from PubChem (CID 151903506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).