4-oxopentane-1-sulfonic acid

C5H10O4S — CID 58091797

IUPAC4-oxopentane-1-sulfonic acid
SMILESCC(=O)CCCS(=O)(=O)O
InChIInChI=1S/C5H10O4S/c1-5(6)3-2-4-10(7,8)9/h2-4H2,1H3,(H,7,8,9)
InChIKeyUGGPZSKCFFSGKQ-UHFFFAOYSA-N
MW166.20 g/mol
LogP0.24
Rot. Bonds4

About 4-oxopentane-1-sulfonic acid

4-oxopentane-1-sulfonic acid (PubChem CID 58091797) has the molecular formula C5H10O4S and a molecular weight of 166.20 g/mol. Its IUPAC name is 4-oxopentane-1-sulfonic acid.

Molecular Properties

Compound Name4-oxopentane-1-sulfonic acid
PubChem CID58091797
Molecular FormulaC5H10O4S
Molecular Weight166.20 g/mol
Exact Mass166.03
IUPAC Name4-oxopentane-1-sulfonic acid
SMILESCC(=O)CCCS(=O)(=O)O
InChIInChI=1S/C5H10O4S/c1-5(6)3-2-4-10(7,8)9/h2-4H2,1H3,(H,7,8,9)
InChIKeyUGGPZSKCFFSGKQ-UHFFFAOYSA-N
XLogP0.24
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.20
LogP ≤ 50.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4,7-dioxooctane-1-sulfonic acid
CID 160806996
4-sulfanylidenepentane-1-sulfonic acid
CID 24887369
5-methyl-4-oxohex-5-ene-1-sulfonic acid
CID 19862030
4-chloro-4-oxobutane-1-sulfonic acid
CID 57151767
6-amino-5-methyl-4-oxohex-5-ene-1-sulfonic acid
CID 88652747
acetic acid;butane-1-sulfonic acid
CID 87107908
calcium bis(4-sulfobutanoate)
CID 87400000
6-methoxy-4,5-dimethyl-6-oxohex-4-ene-1-sulfonic acid
CID 173131001
4-ethoxy-4-oxobutane-1-sulfonic acid
CID 87764562
docosane-2,21-dione
CID 537416
CID 88853027
CID 88853027
pentadecane-2,14-dione
CID 10966641

Frequently Asked Questions

What is the IUPAC name of 4-oxopentane-1-sulfonic acid?
The IUPAC name of 4-oxopentane-1-sulfonic acid (CID 58091797) is 4-oxopentane-1-sulfonic acid.
What is the SMILES notation for 4-oxopentane-1-sulfonic acid?
The canonical SMILES for 4-oxopentane-1-sulfonic acid is CC(=O)CCCS(=O)(=O)O.
What is the InChIKey of 4-oxopentane-1-sulfonic acid?
The InChIKey is UGGPZSKCFFSGKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H10O4S/c1-5(6)3-2-4-10(7,8)9/h2-4H2,1H3,(H,7,8,9).
What are the key properties of 4-oxopentane-1-sulfonic acid?
4-oxopentane-1-sulfonic acid has a molecular weight of 166.20 g/mol, XLogP of 0.24, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-oxopentane-1-sulfonic acid is sourced from PubChem (CID 58091797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).