2-methyl-3-sulfonylprop-2-enoic acid

C4H4O4S — CID 88835152

IUPAC2-methyl-3-sulfonylprop-2-enoic acid
SMILESCC(=C=S(=O)=O)C(=O)O
InChIInChI=1S/C4H4O4S/c1-3(4(5)6)2-9(7)8/h1H3,(H,5,6)
InChIKeyPULNCDLVAMPWKI-UHFFFAOYSA-N
MW148.14 g/mol
LogP-0.70
Rot. Bonds1

About 2-methyl-3-sulfonylprop-2-enoic acid

2-methyl-3-sulfonylprop-2-enoic acid (PubChem CID 88835152) has the molecular formula C4H4O4S and a molecular weight of 148.14 g/mol. Its IUPAC name is 2-methyl-3-sulfonylprop-2-enoic acid.

Molecular Properties

Compound Name2-methyl-3-sulfonylprop-2-enoic acid
PubChem CID88835152
Molecular FormulaC4H4O4S
Molecular Weight148.14 g/mol
Exact Mass147.98
IUPAC Name2-methyl-3-sulfonylprop-2-enoic acid
SMILESCC(=C=S(=O)=O)C(=O)O
InChIInChI=1S/C4H4O4S/c1-3(4(5)6)2-9(7)8/h1H3,(H,5,6)
InChIKeyPULNCDLVAMPWKI-UHFFFAOYSA-N
XLogP-0.70
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500148.14
LogP ≤ 5-0.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

propyl 2-methyl-3-sulfonylprop-2-enoate
CID 54518519
acetic acid;oxalic acid;hydrate
CID 175212371
lithium;acetic acid;hydride;oxalic acid
CID 174060448
acetic acid;λ2-plumbane;palladium
CID 175498833
manganese(2+);2-oxopropanoic acid
CID 162367990
acetic acid;methanol;methylsulfinylmethane
CID 88618102
cobalt(2+);oxalic acid;diacetate
CID 158634462
λ2-plumbane;2-methylprop-2-enoic acid
CID 173012443
magnesium oxalic acid
CID 54611841
oxalic acid;trihydrochloride
CID 140553783
acetic acid
CID 158444727
oxalic acid;hydrochloride
CID 173369286

Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-sulfonylprop-2-enoic acid?
The IUPAC name of 2-methyl-3-sulfonylprop-2-enoic acid (CID 88835152) is 2-methyl-3-sulfonylprop-2-enoic acid.
What is the SMILES notation for 2-methyl-3-sulfonylprop-2-enoic acid?
The canonical SMILES for 2-methyl-3-sulfonylprop-2-enoic acid is CC(=C=S(=O)=O)C(=O)O.
What is the InChIKey of 2-methyl-3-sulfonylprop-2-enoic acid?
The InChIKey is PULNCDLVAMPWKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H4O4S/c1-3(4(5)6)2-9(7)8/h1H3,(H,5,6).
What are the key properties of 2-methyl-3-sulfonylprop-2-enoic acid?
2-methyl-3-sulfonylprop-2-enoic acid has a molecular weight of 148.14 g/mol, XLogP of -0.70, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-sulfonylprop-2-enoic acid is sourced from PubChem (CID 88835152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).