prop-2-enoate sulfate

C3H3O6S-3 — CID 18971000

IUPACprop-2-enoate sulfate
SMILESC=CC(=O)[O-].O=S(=O)([O-])[O-]
InChIInChI=1S/C3H4O2.H2O4S/c1-2-3(4)5;1-5(2,3)4/h2H,1H2,(H,4,5);(H2,1,2,3,4)/p-3
InChIKeyVEYCPJGKKJULEP-UHFFFAOYSA-K
MW167.12 g/mol
LogP-2.42
Rot. Bonds1

About prop-2-enoate sulfate

prop-2-enoate sulfate (PubChem CID 18971000) has the molecular formula C3H3O6S-3 and a molecular weight of 167.12 g/mol. Its IUPAC name is prop-2-enoate sulfate.

Molecular Properties

Compound Nameprop-2-enoate sulfate
PubChem CID18971000
Molecular FormulaC3H3O6S-3
Molecular Weight167.12 g/mol
Exact Mass166.97
IUPAC Nameprop-2-enoate sulfate
SMILESC=CC(=O)[O-].O=S(=O)([O-])[O-]
InChIInChI=1S/C3H4O2.H2O4S/c1-2-3(4)5;1-5(2,3)4/h2H,1H2,(H,4,5);(H2,1,2,3,4)/p-3
InChIKeyVEYCPJGKKJULEP-UHFFFAOYSA-K
XLogP-2.42
TPSA120.39 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.12
LogP ≤ 5-2.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

lithium;cobalt(2+);hydride;bis(prop-2-enoate)
CID 173125641
prop-2-enoate;tin(4+)
CID 22321076
europium(2+);bis(prop-2-enoate)
CID 19816716
cobalt(2+);prop-2-enoate
CID 22476955
lithium;prop-2-enoate;prop-2-enoic acid
CID 90256429
barium(2+);lead(2+);tetrakis(prop-2-enoate)
CID 159431498
aluminum;bis(prop-2-enoate);chloride
CID 175698276
disodium;bis(prop-2-enamide);bis(prop-2-enoate)
CID 173417744
methane;tetrakis(prop-2-enoate);tetrakis(tetramethylazanium)
CID 158693664
aluminum;lithium;carbonate;sulfate
CID 159509946
CID 18513305
CID 18513305
copper;2-azanidylethylazanide;bis(prop-2-enoate)
CID 131844736

Frequently Asked Questions

What is the IUPAC name of prop-2-enoate sulfate?
The IUPAC name of prop-2-enoate sulfate (CID 18971000) is prop-2-enoate sulfate.
What is the SMILES notation for prop-2-enoate sulfate?
The canonical SMILES for prop-2-enoate sulfate is C=CC(=O)[O-].O=S(=O)([O-])[O-].
What is the InChIKey of prop-2-enoate sulfate?
The InChIKey is VEYCPJGKKJULEP-UHFFFAOYSA-K. The full InChI is InChI=1S/C3H4O2.H2O4S/c1-2-3(4)5;1-5(2,3)4/h2H,1H2,(H,4,5);(H2,1,2,3,4)/p-3.
What are the key properties of prop-2-enoate sulfate?
prop-2-enoate sulfate has a molecular weight of 167.12 g/mol, XLogP of -2.42, 1 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enoate sulfate is sourced from PubChem (CID 18971000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).