ethenesulfinate;prop-2-enoic acid

C5H7O4S- — CID 174788778

IUPACethenesulfinate;prop-2-enoic acid
SMILESC=CC(=O)O.C=CS(=O)[O-]
InChIInChI=1S/C3H4O2.C2H4O2S/c1-2-3(4)5;1-2-5(3)4/h2H,1H2,(H,4,5);2H,1H2,(H,3,4)/p-1
InChIKeyCVQBHLGIXMJXBY-UHFFFAOYSA-M
MW163.17 g/mol
LogP0.27
Rot. Bonds2

About ethenesulfinate;prop-2-enoic acid

ethenesulfinate;prop-2-enoic acid (PubChem CID 174788778) has the molecular formula C5H7O4S- and a molecular weight of 163.17 g/mol. Its IUPAC name is ethenesulfinate;prop-2-enoic acid.

Molecular Properties

Compound Nameethenesulfinate;prop-2-enoic acid
PubChem CID174788778
Molecular FormulaC5H7O4S-
Molecular Weight163.17 g/mol
Exact Mass163.01
IUPAC Nameethenesulfinate;prop-2-enoic acid
SMILESC=CC(=O)O.C=CS(=O)[O-]
InChIInChI=1S/C3H4O2.C2H4O2S/c1-2-3(4)5;1-2-5(3)4/h2H,1H2,(H,4,5);2H,1H2,(H,3,4)/p-1
InChIKeyCVQBHLGIXMJXBY-UHFFFAOYSA-M
XLogP0.27
TPSA77.43 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500163.17
LogP ≤ 50.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

hydrogen sulfite;prop-2-enoic acid
CID 90273216
ethenesulfinate;methane
CID 174592359
prop-2-enoic acid;pentahydrobromide
CID 172798031
Acrylic acid potassium salt
CID 87124626
prop-2-enoic acid;hydrochloride
CID 22354205
cerium;bis(prop-2-enoic acid)
CID 169316659
iron(2+);prop-2-enoic acid
CID 10290804
bis(prop-2-enoic acid);hydrochloride
CID 88811054
CID 87061462
CID 87061462
prop-2-enoic acid;hexahydrate
CID 172682107
azane;prop-2-enoic acid
CID 173158019
lutetium;tris(prop-2-enoic acid)
CID 168865611

Frequently Asked Questions

What is the IUPAC name of ethenesulfinate;prop-2-enoic acid?
The IUPAC name of ethenesulfinate;prop-2-enoic acid (CID 174788778) is ethenesulfinate;prop-2-enoic acid.
What is the SMILES notation for ethenesulfinate;prop-2-enoic acid?
The canonical SMILES for ethenesulfinate;prop-2-enoic acid is C=CC(=O)O.C=CS(=O)[O-].
What is the InChIKey of ethenesulfinate;prop-2-enoic acid?
The InChIKey is CVQBHLGIXMJXBY-UHFFFAOYSA-M. The full InChI is InChI=1S/C3H4O2.C2H4O2S/c1-2-3(4)5;1-2-5(3)4/h2H,1H2,(H,4,5);2H,1H2,(H,3,4)/p-1.
What are the key properties of ethenesulfinate;prop-2-enoic acid?
ethenesulfinate;prop-2-enoic acid has a molecular weight of 163.17 g/mol, XLogP of 0.27, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethenesulfinate;prop-2-enoic acid is sourced from PubChem (CID 174788778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).