5-methyl-4-oxohex-5-ene-1-sulfonic acid

C7H12O4S — CID 19862030

IUPAC5-methyl-4-oxohex-5-ene-1-sulfonic acid
SMILESC=C(C)C(=O)CCCS(=O)(=O)O
InChIInChI=1S/C7H12O4S/c1-6(2)7(8)4-3-5-12(9,10)11/h1,3-5H2,2H3,(H,9,10,11)
InChIKeyCUZYEVGHBNUHCA-UHFFFAOYSA-N
MW192.24 g/mol
LogP0.80
Rot. Bonds5

About 5-methyl-4-oxohex-5-ene-1-sulfonic acid

5-methyl-4-oxohex-5-ene-1-sulfonic acid (PubChem CID 19862030) has the molecular formula C7H12O4S and a molecular weight of 192.24 g/mol. Its IUPAC name is 5-methyl-4-oxohex-5-ene-1-sulfonic acid.

Molecular Properties

Compound Name5-methyl-4-oxohex-5-ene-1-sulfonic acid
PubChem CID19862030
Molecular FormulaC7H12O4S
Molecular Weight192.24 g/mol
Exact Mass192.05
IUPAC Name5-methyl-4-oxohex-5-ene-1-sulfonic acid
SMILESC=C(C)C(=O)CCCS(=O)(=O)O
InChIInChI=1S/C7H12O4S/c1-6(2)7(8)4-3-5-12(9,10)11/h1,3-5H2,2H3,(H,9,10,11)
InChIKeyCUZYEVGHBNUHCA-UHFFFAOYSA-N
XLogP0.80
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 ≤ 50.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

4-oxopentane-1-sulfonic acid
CID 58091797
6-amino-5-methyl-4-oxohex-5-ene-1-sulfonic acid
CID 88652747
2-methylidene-5-sulfopentanoic acid
CID 158153220
calcium bis(4-sulfobutanoate)
CID 87400000
2-methyloct-1-en-3-one
CID 12585814
4-sulfanylidenepentane-1-sulfonic acid
CID 24887369
potassium;2-methylprop-2-enoate;propane-1-sulfonic acid
CID 175419913
4,7-dioxooctane-1-sulfonic acid
CID 160806996
2-methylprop-2-enoic acid;4-(3-sulfopropoxycarbonyl)pent-4-ene-1-sulfonic acid
CID 154927960
2-methylhentriacont-1-en-3-one
CID 153436335
2-methyltridec-1-en-3-one
CID 91110358
2-methylnonadec-1-en-3-one
CID 150628128

Frequently Asked Questions

What is the IUPAC name of 5-methyl-4-oxohex-5-ene-1-sulfonic acid?
The IUPAC name of 5-methyl-4-oxohex-5-ene-1-sulfonic acid (CID 19862030) is 5-methyl-4-oxohex-5-ene-1-sulfonic acid.
What is the SMILES notation for 5-methyl-4-oxohex-5-ene-1-sulfonic acid?
The canonical SMILES for 5-methyl-4-oxohex-5-ene-1-sulfonic acid is C=C(C)C(=O)CCCS(=O)(=O)O.
What is the InChIKey of 5-methyl-4-oxohex-5-ene-1-sulfonic acid?
The InChIKey is CUZYEVGHBNUHCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12O4S/c1-6(2)7(8)4-3-5-12(9,10)11/h1,3-5H2,2H3,(H,9,10,11).
What are the key properties of 5-methyl-4-oxohex-5-ene-1-sulfonic acid?
5-methyl-4-oxohex-5-ene-1-sulfonic acid has a molecular weight of 192.24 g/mol, XLogP of 0.80, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-4-oxohex-5-ene-1-sulfonic acid is sourced from PubChem (CID 19862030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).