2-methyl-3-oxopent-4-ene-2-sulfonic acid

C6H10O4S — CID 140997658

IUPAC2-methyl-3-oxopent-4-ene-2-sulfonic acid
SMILESC=CC(=O)C(C)(C)S(=O)(=O)O
InChIInChI=1S/C6H10O4S/c1-4-5(7)6(2,3)11(8,9)10/h4H,1H2,2-3H3,(H,8,9,10)
InChIKeyIVSBGFIGSCIVLF-UHFFFAOYSA-N
MW178.21 g/mol
LogP0.41
Rot. Bonds3

About 2-methyl-3-oxopent-4-ene-2-sulfonic acid

2-methyl-3-oxopent-4-ene-2-sulfonic acid (PubChem CID 140997658) has the molecular formula C6H10O4S and a molecular weight of 178.21 g/mol. Its IUPAC name is 2-methyl-3-oxopent-4-ene-2-sulfonic acid.

Molecular Properties

Compound Name2-methyl-3-oxopent-4-ene-2-sulfonic acid
PubChem CID140997658
Molecular FormulaC6H10O4S
Molecular Weight178.21 g/mol
Exact Mass178.03
IUPAC Name2-methyl-3-oxopent-4-ene-2-sulfonic acid
SMILESC=CC(=O)C(C)(C)S(=O)(=O)O
InChIInChI=1S/C6H10O4S/c1-4-5(7)6(2,3)11(8,9)10/h4H,1H2,2-3H3,(H,8,9,10)
InChIKeyIVSBGFIGSCIVLF-UHFFFAOYSA-N
XLogP0.41
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.21
LogP ≤ 50.41
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

2,2-dimethyl-3-oxopent-4-ene-1-sulfonic acid
CID 18324556
CID 172770714
CID 172770714
4,4-difluoropent-1-en-3-one
CID 89392918
2,2-dimethyl-1,1-bis(prop-2-enoylamino)propane-1-sulfonic acid
CID 163211981
2-aminopropane-2-sulfonic acid
CID 18332427
methanesulfonic acid;prop-2-enoic acid
CID 87706639
sodium 2-(dimethylamino)-3-oxopent-4-ene-2-sulfonate
CID 141373046
2-methyl-2-prop-2-enylsulfonylpropanoic acid
CID 82180724
tert-butyl prop-2-enoate;palladium;sulfuric acid
CID 174893480
amino 2,2-dimethyl-3-oxopent-4-ene-1-sulfonate
CID 174417045
4,6-dihydroxy-4-methylhept-1-en-3-one
CID 174571199
deuterio 3-amino-2-methyl-4-oxohex-5-ene-3-sulfonate
CID 175896925

Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-oxopent-4-ene-2-sulfonic acid?
The IUPAC name of 2-methyl-3-oxopent-4-ene-2-sulfonic acid (CID 140997658) is 2-methyl-3-oxopent-4-ene-2-sulfonic acid.
What is the SMILES notation for 2-methyl-3-oxopent-4-ene-2-sulfonic acid?
The canonical SMILES for 2-methyl-3-oxopent-4-ene-2-sulfonic acid is C=CC(=O)C(C)(C)S(=O)(=O)O.
What is the InChIKey of 2-methyl-3-oxopent-4-ene-2-sulfonic acid?
The InChIKey is IVSBGFIGSCIVLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H10O4S/c1-4-5(7)6(2,3)11(8,9)10/h4H,1H2,2-3H3,(H,8,9,10).
What are the key properties of 2-methyl-3-oxopent-4-ene-2-sulfonic acid?
2-methyl-3-oxopent-4-ene-2-sulfonic acid has a molecular weight of 178.21 g/mol, XLogP of 0.41, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-oxopent-4-ene-2-sulfonic acid is sourced from PubChem (CID 140997658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).