1-oxooct-2-ene-2-sulfonic acid

C8H14O4S — CID 54380521

IUPAC1-oxooct-2-ene-2-sulfonic acid
SMILESCCCCCC=C(C=O)S(=O)(=O)O
InChIInChI=1S/C8H14O4S/c1-2-3-4-5-6-8(7-9)13(10,11)12/h6-7H,2-5H2,1H3,(H,10,11,12)
InChIKeyUZOJJWBYNJIEQI-UHFFFAOYSA-N
MW206.26 g/mol
LogP1.54
Rot. Bonds6

About 1-oxooct-2-ene-2-sulfonic acid

1-oxooct-2-ene-2-sulfonic acid (PubChem CID 54380521) has the molecular formula C8H14O4S and a molecular weight of 206.26 g/mol. Its IUPAC name is 1-oxooct-2-ene-2-sulfonic acid.

Molecular Properties

Compound Name1-oxooct-2-ene-2-sulfonic acid
PubChem CID54380521
Molecular FormulaC8H14O4S
Molecular Weight206.26 g/mol
Exact Mass206.06
IUPAC Name1-oxooct-2-ene-2-sulfonic acid
SMILESCCCCCC=C(C=O)S(=O)(=O)O
InChIInChI=1S/C8H14O4S/c1-2-3-4-5-6-8(7-9)13(10,11)12/h6-7H,2-5H2,1H3,(H,10,11,12)
InChIKeyUZOJJWBYNJIEQI-UHFFFAOYSA-N
XLogP1.54
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.26
LogP ≤ 51.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

(Z)-hexadec-8-ene-8-sulfonic acid
CID 88514082
2-fluorooct-2-enal
CID 130783642
2-iodooct-2-enal
CID 74960497
2-hexylidenenonanal
CID 54074680
2-octadecyldocos-2-enal
CID 54072385
sulfuric acid;tridecane
CID 91872702
2-formyldec-2-enoic acid
CID 175590598
sulfo 2-methyloct-2-enoate
CID 173393181
(Z)-2-triethylsilylnon-2-enal
CID 11184384
hexadec-1-en-1-ol;sulfuric acid
CID 173403496
(E)-octadec-1-ene-1-sulfonic acid
CID 6437334
(Z)-4-methyldec-4-en-2-one
CID 15267519

Frequently Asked Questions

What is the IUPAC name of 1-oxooct-2-ene-2-sulfonic acid?
The IUPAC name of 1-oxooct-2-ene-2-sulfonic acid (CID 54380521) is 1-oxooct-2-ene-2-sulfonic acid.
What is the SMILES notation for 1-oxooct-2-ene-2-sulfonic acid?
The canonical SMILES for 1-oxooct-2-ene-2-sulfonic acid is CCCCCC=C(C=O)S(=O)(=O)O.
What is the InChIKey of 1-oxooct-2-ene-2-sulfonic acid?
The InChIKey is UZOJJWBYNJIEQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14O4S/c1-2-3-4-5-6-8(7-9)13(10,11)12/h6-7H,2-5H2,1H3,(H,10,11,12).
What are the key properties of 1-oxooct-2-ene-2-sulfonic acid?
1-oxooct-2-ene-2-sulfonic acid has a molecular weight of 206.26 g/mol, XLogP of 1.54, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-oxooct-2-ene-2-sulfonic acid is sourced from PubChem (CID 54380521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).