5-methyl-6-oxohex-5-ene-1-sulfonic acid

C7H12O4S — CID 57302736

IUPAC5-methyl-6-oxohex-5-ene-1-sulfonic acid
SMILESCC(=C=O)CCCCS(=O)(=O)O
InChIInChI=1S/C7H12O4S/c1-7(6-8)4-2-3-5-12(9,10)11/h2-5H2,1H3,(H,9,10,11)
InChIKeyDFQWKAPCBIKLNP-UHFFFAOYSA-N
MW192.24 g/mol
LogP0.82
Rot. Bonds5

About 5-methyl-6-oxohex-5-ene-1-sulfonic acid

5-methyl-6-oxohex-5-ene-1-sulfonic acid (PubChem CID 57302736) has the molecular formula C7H12O4S and a molecular weight of 192.24 g/mol. Its IUPAC name is 5-methyl-6-oxohex-5-ene-1-sulfonic acid.

Molecular Properties

Compound Name5-methyl-6-oxohex-5-ene-1-sulfonic acid
PubChem CID57302736
Molecular FormulaC7H12O4S
Molecular Weight192.24 g/mol
Exact Mass192.05
IUPAC Name5-methyl-6-oxohex-5-ene-1-sulfonic acid
SMILESCC(=C=O)CCCCS(=O)(=O)O
InChIInChI=1S/C7H12O4S/c1-7(6-8)4-2-3-5-12(9,10)11/h2-5H2,1H3,(H,9,10,11)
InChIKeyDFQWKAPCBIKLNP-UHFFFAOYSA-N
XLogP0.82
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.24
LogP ≤ 50.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-methyl-6-(methylamino)hex-1-en-1-one
CID 129043688
octane-1,8-disulfonic acid
CID 18172926
4-oxopentane-1-sulfonic acid
CID 58091797
pentane-1,5-disulfonic acid;hydrate
CID 133062445
butane-1,4-disulfonic acid;ethene
CID 173210763
4,5-dimethyl-6-oxohex-5-ene-1-sulfonic acid
CID 168873078
4-sulfanylidenepentane-1-sulfonic acid
CID 24887369
strontium;hexane-1,6-disulfonic acid;hydride
CID 173065455
sodium;decane-1,10-disulfonic acid;hydride
CID 173097800
sodium;hydride;octadecane-1,18-disulfonic acid
CID 174554044
gold;pentane-1-sulfonic acid
CID 174800543
decane-1-sulfonic acid
CID 157391186

Frequently Asked Questions

What is the IUPAC name of 5-methyl-6-oxohex-5-ene-1-sulfonic acid?
The IUPAC name of 5-methyl-6-oxohex-5-ene-1-sulfonic acid (CID 57302736) is 5-methyl-6-oxohex-5-ene-1-sulfonic acid.
What is the SMILES notation for 5-methyl-6-oxohex-5-ene-1-sulfonic acid?
The canonical SMILES for 5-methyl-6-oxohex-5-ene-1-sulfonic acid is CC(=C=O)CCCCS(=O)(=O)O.
What is the InChIKey of 5-methyl-6-oxohex-5-ene-1-sulfonic acid?
The InChIKey is DFQWKAPCBIKLNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12O4S/c1-7(6-8)4-2-3-5-12(9,10)11/h2-5H2,1H3,(H,9,10,11).
What are the key properties of 5-methyl-6-oxohex-5-ene-1-sulfonic acid?
5-methyl-6-oxohex-5-ene-1-sulfonic acid has a molecular weight of 192.24 g/mol, XLogP of 0.82, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-6-oxohex-5-ene-1-sulfonic acid is sourced from PubChem (CID 57302736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).