4-(3-oxocyclohexen-1-yl)butane-1-sulfonic acid

C10H16O4S — CID 58052867

IUPAC4-(3-oxocyclohexen-1-yl)butane-1-sulfonic acid
SMILESO=C1C=C(CCCCS(=O)(=O)O)CCC1
InChIInChI=1S/C10H16O4S/c11-10-6-3-5-9(8-10)4-1-2-7-15(12,13)14/h8H,1-7H2,(H,12,13,14)
InChIKeyHJDWZQDDMCUBAZ-UHFFFAOYSA-N
MW232.30 g/mol
LogP1.72
Rot. Bonds5

About 4-(3-oxocyclohexen-1-yl)butane-1-sulfonic acid

4-(3-oxocyclohexen-1-yl)butane-1-sulfonic acid (PubChem CID 58052867) has the molecular formula C10H16O4S and a molecular weight of 232.30 g/mol. Its IUPAC name is 4-(3-oxocyclohexen-1-yl)butane-1-sulfonic acid.

Molecular Properties

Compound Name4-(3-oxocyclohexen-1-yl)butane-1-sulfonic acid
PubChem CID58052867
Molecular FormulaC10H16O4S
Molecular Weight232.30 g/mol
Exact Mass232.08
IUPAC Name4-(3-oxocyclohexen-1-yl)butane-1-sulfonic acid
SMILESO=C1C=C(CCCCS(=O)(=O)O)CCC1
InChIInChI=1S/C10H16O4S/c11-10-6-3-5-9(8-10)4-1-2-7-15(12,13)14/h8H,1-7H2,(H,12,13,14)
InChIKeyHJDWZQDDMCUBAZ-UHFFFAOYSA-N
XLogP1.72
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.30
LogP ≤ 51.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3,6-Dioxo-4-pentadecylcyclohexa-1,4-diene-1-sulfonic acid
CID 18982703
4-(2-Methylprop-2-enyl)-6-oxocyclohexa-1,3-diene-1-sulfonic acid
CID 21263555
4-Octadecyl-2,5,6-trioxocyclohex-3-ene-1-sulfonic acid
CID 57125103
4-Octadecyl-3,6-dioxocyclohexa-1,4-diene-1-sulfonic acid
CID 57188807
(E)-18-oxodocos-9-ene-1-sulfonic acid
CID 87946088
6-Oxo-4-undec-10-enoylcyclohexa-1,3-diene-1-sulfonic acid
CID 88388263
Sodium 3,6-dioxo-4-pentadecylcyclohexa-1,4-diene-1-sulfonate
CID 88632907
Sodium 4-octadecyl-3,6-dioxocyclohexa-1,4-diene-1-sulfonate
CID 88770724
(2E,4E)-4-acetyl-3-methyl-2-pentanoylhepta-2,4-diene-1-sulfonic acid
CID 90732071
5-Decanoyl-6-oxocyclohexa-2,4-diene-1-sulfonic acid
CID 121332463
5-Nonanoyl-6-oxocyclohexa-2,4-diene-1-sulfonic acid
CID 121332464
(E)-2,19-dioxoicos-11-ene-10-sulfonic acid
CID 126700036

Frequently Asked Questions

What is the IUPAC name of 4-(3-oxocyclohexen-1-yl)butane-1-sulfonic acid?
The IUPAC name of 4-(3-oxocyclohexen-1-yl)butane-1-sulfonic acid (CID 58052867) is 4-(3-oxocyclohexen-1-yl)butane-1-sulfonic acid.
What is the SMILES notation for 4-(3-oxocyclohexen-1-yl)butane-1-sulfonic acid?
The canonical SMILES for 4-(3-oxocyclohexen-1-yl)butane-1-sulfonic acid is O=C1C=C(CCCCS(=O)(=O)O)CCC1.
What is the InChIKey of 4-(3-oxocyclohexen-1-yl)butane-1-sulfonic acid?
The InChIKey is HJDWZQDDMCUBAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16O4S/c11-10-6-3-5-9(8-10)4-1-2-7-15(12,13)14/h8H,1-7H2,(H,12,13,14).
What are the key properties of 4-(3-oxocyclohexen-1-yl)butane-1-sulfonic acid?
4-(3-oxocyclohexen-1-yl)butane-1-sulfonic acid has a molecular weight of 232.30 g/mol, XLogP of 1.72, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-oxocyclohexen-1-yl)butane-1-sulfonic acid is sourced from PubChem (CID 58052867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).