1,5-dioxopentane-1-sulfonic acid

C5H8O5S — CID 57244884

IUPAC1,5-dioxopentane-1-sulfonic acid
SMILESO=CCCCC(=O)S(=O)(=O)O
InChIInChI=1S/C5H8O5S/c6-4-2-1-3-5(7)11(8,9)10/h4H,1-3H2,(H,8,9,10)
InChIKeyJPOOVIMOJOBXOJ-UHFFFAOYSA-N
MW180.18 g/mol
LogP-0.23
Rot. Bonds4

About 1,5-dioxopentane-1-sulfonic acid

1,5-dioxopentane-1-sulfonic acid (PubChem CID 57244884) has the molecular formula C5H8O5S and a molecular weight of 180.18 g/mol. Its IUPAC name is 1,5-dioxopentane-1-sulfonic acid.

Molecular Properties

Compound Name1,5-dioxopentane-1-sulfonic acid
PubChem CID57244884
Molecular FormulaC5H8O5S
Molecular Weight180.18 g/mol
Exact Mass180.01
IUPAC Name1,5-dioxopentane-1-sulfonic acid
SMILESO=CCCCC(=O)S(=O)(=O)O
InChIInChI=1S/C5H8O5S/c6-4-2-1-3-5(7)11(8,9)10/h4H,1-3H2,(H,8,9,10)
InChIKeyJPOOVIMOJOBXOJ-UHFFFAOYSA-N
XLogP-0.23
TPSA88.51 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.18
LogP ≤ 5-0.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

sodium;hydrogen sulfate;pentanedial
CID 23672789
lithium;hydride;1-oxooctadecane-1-sulfonic acid
CID 174605626
2-methylidene-6-oxohexanoic acid
CID 87328269
bis(5-oxopentanoyl) decanedioate
CID 175084020
N-methylmethanamine;5-oxohexanal
CID 144530013
N-ethyl-5-oxopentanamide
CID 54062498
(E)-5-oxooct-6-enal
CID 14790918
5,6-dimethylhept-5-enal
CID 101258900
12-oxododecanamide
CID 54019408
17-oxoheptadecanamide
CID 54112129
pentanedial;silane
CID 173075190
pentadecanedial
CID 22887412

Frequently Asked Questions

What is the IUPAC name of 1,5-dioxopentane-1-sulfonic acid?
The IUPAC name of 1,5-dioxopentane-1-sulfonic acid (CID 57244884) is 1,5-dioxopentane-1-sulfonic acid.
What is the SMILES notation for 1,5-dioxopentane-1-sulfonic acid?
The canonical SMILES for 1,5-dioxopentane-1-sulfonic acid is O=CCCCC(=O)S(=O)(=O)O.
What is the InChIKey of 1,5-dioxopentane-1-sulfonic acid?
The InChIKey is JPOOVIMOJOBXOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H8O5S/c6-4-2-1-3-5(7)11(8,9)10/h4H,1-3H2,(H,8,9,10).
What are the key properties of 1,5-dioxopentane-1-sulfonic acid?
1,5-dioxopentane-1-sulfonic acid has a molecular weight of 180.18 g/mol, XLogP of -0.23, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,5-dioxopentane-1-sulfonic acid is sourced from PubChem (CID 57244884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).