3-hydroxy-4-oxohept-5-ene-1-sulfonic acid

C7H12O5S — CID 173131410

IUPAC3-hydroxy-4-oxohept-5-ene-1-sulfonic acid
SMILESCC=CC(=O)C(O)CCS(=O)(=O)O
InChIInChI=1S/C7H12O5S/c1-2-3-6(8)7(9)4-5-13(10,11)12/h2-3,7,9H,4-5H2,1H3,(H,10,11,12)
InChIKeyIRDBYBQAAOVRJP-UHFFFAOYSA-N
MW208.23 g/mol
LogP-0.23
Rot. Bonds5

About 3-hydroxy-4-oxohept-5-ene-1-sulfonic acid

3-hydroxy-4-oxohept-5-ene-1-sulfonic acid (PubChem CID 173131410) has the molecular formula C7H12O5S and a molecular weight of 208.23 g/mol. Its IUPAC name is 3-hydroxy-4-oxohept-5-ene-1-sulfonic acid.

Molecular Properties

Compound Name3-hydroxy-4-oxohept-5-ene-1-sulfonic acid
PubChem CID173131410
Molecular FormulaC7H12O5S
Molecular Weight208.23 g/mol
Exact Mass208.04
IUPAC Name3-hydroxy-4-oxohept-5-ene-1-sulfonic acid
SMILESCC=CC(=O)C(O)CCS(=O)(=O)O
InChIInChI=1S/C7H12O5S/c1-2-3-6(8)7(9)4-5-13(10,11)12/h2-3,7,9H,4-5H2,1H3,(H,10,11,12)
InChIKeyIRDBYBQAAOVRJP-UHFFFAOYSA-N
XLogP-0.23
TPSA91.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.23
LogP ≤ 5-0.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

7-[diethoxy(methyl)silyl]-5-hydroxyhept-2-en-4-one
CID 123376782
3-[(2-hydroxy-3-oxohex-4-enyl)-dipropylazaniumyl]butane-1-sulfonate
CID 174880339
2-hydroxy-1-(oxiran-2-yl)hex-4-en-3-one
CID 174639875
but-2-enoyloxymethyl-diethyl-(4-sulfobutan-2-yl)azanium
CID 175314619
lithium;hydride;3-methylbutane-1-sulfonic acid
CID 174653708
(E,5R)-5-hydroxy-6-methylhept-2-en-4-one
CID 100976633
sodium;3-but-2-enoyloxypropane-1-sulfonic acid;hydride
CID 173057738
(3S)-3-amino-5-methylhexane-1-sulfonic acid
CID 58052699
pentane-1,3,5-trisulfonic acid
CID 89390936
CID 87787087
CID 87787087
2-methylbutane-1,4-disulfonic acid
CID 23460781
3,5-dihydroxypentane-1-sulfonic acid
CID 122552680

Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-4-oxohept-5-ene-1-sulfonic acid?
The IUPAC name of 3-hydroxy-4-oxohept-5-ene-1-sulfonic acid (CID 173131410) is 3-hydroxy-4-oxohept-5-ene-1-sulfonic acid.
What is the SMILES notation for 3-hydroxy-4-oxohept-5-ene-1-sulfonic acid?
The canonical SMILES for 3-hydroxy-4-oxohept-5-ene-1-sulfonic acid is CC=CC(=O)C(O)CCS(=O)(=O)O.
What is the InChIKey of 3-hydroxy-4-oxohept-5-ene-1-sulfonic acid?
The InChIKey is IRDBYBQAAOVRJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12O5S/c1-2-3-6(8)7(9)4-5-13(10,11)12/h2-3,7,9H,4-5H2,1H3,(H,10,11,12).
What are the key properties of 3-hydroxy-4-oxohept-5-ene-1-sulfonic acid?
3-hydroxy-4-oxohept-5-ene-1-sulfonic acid has a molecular weight of 208.23 g/mol, XLogP of -0.23, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-4-oxohept-5-ene-1-sulfonic acid is sourced from PubChem (CID 173131410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).