hydrogen sulfite;methyl prop-2-enoate

C4H7O5S- — CID 174688508

IUPAChydrogen sulfite;methyl prop-2-enoate
SMILESC=CC(=O)OC.O=S([O-])O
InChIInChI=1S/C4H6O2.H2O3S/c1-3-4(5)6-2;1-4(2)3/h3H,1H2,2H3;(H2,1,2,3)/p-1
InChIKeySIQYNAGGZVGQTR-UHFFFAOYSA-M
MW167.16 g/mol
LogP-0.32
Rot. Bonds1

About hydrogen sulfite;methyl prop-2-enoate

hydrogen sulfite;methyl prop-2-enoate (PubChem CID 174688508) has the molecular formula C4H7O5S- and a molecular weight of 167.16 g/mol. Its IUPAC name is hydrogen sulfite;methyl prop-2-enoate.

Molecular Properties

Compound Namehydrogen sulfite;methyl prop-2-enoate
PubChem CID174688508
Molecular FormulaC4H7O5S-
Molecular Weight167.16 g/mol
Exact Mass167.00
IUPAC Namehydrogen sulfite;methyl prop-2-enoate
SMILESC=CC(=O)OC.O=S([O-])O
InChIInChI=1S/C4H6O2.H2O3S/c1-3-4(5)6-2;1-4(2)3/h3H,1H2,2H3;(H2,1,2,3)/p-1
InChIKeySIQYNAGGZVGQTR-UHFFFAOYSA-M
XLogP-0.32
TPSA86.66 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.16
LogP ≤ 5-0.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

sodium;methyl prop-2-enoate;prop-2-enoate
CID 174422946
formaldehyde;bis(methyl prop-2-enoate)
CID 174834920
N-methylmethanamine;methyl prop-2-enoate
CID 160519545
methyl prop-2-enoate;zinc;hydroiodide
CID 174920800
bis(methyl prop-2-enoate);propane
CID 160610529
dimethyltin;methyl prop-2-enoate
CID 174578648
benzene;ethene;methyl prop-2-enoate
CID 174897686
methyl prop-2-enoate;phosphoric acid
CID 174689976
cyclobutane;methyl prop-2-enoate;hydrate
CID 157183952
chloroform;methyl prop-2-enoate
CID 123529405
methyl prop-2-enoate;sulfuric acid
CID 174506127
diiodolead;methyl prop-2-enoate
CID 175762695

Frequently Asked Questions

What is the IUPAC name of hydrogen sulfite;methyl prop-2-enoate?
The IUPAC name of hydrogen sulfite;methyl prop-2-enoate (CID 174688508) is hydrogen sulfite;methyl prop-2-enoate.
What is the SMILES notation for hydrogen sulfite;methyl prop-2-enoate?
The canonical SMILES for hydrogen sulfite;methyl prop-2-enoate is C=CC(=O)OC.O=S([O-])O.
What is the InChIKey of hydrogen sulfite;methyl prop-2-enoate?
The InChIKey is SIQYNAGGZVGQTR-UHFFFAOYSA-M. The full InChI is InChI=1S/C4H6O2.H2O3S/c1-3-4(5)6-2;1-4(2)3/h3H,1H2,2H3;(H2,1,2,3)/p-1.
What are the key properties of hydrogen sulfite;methyl prop-2-enoate?
hydrogen sulfite;methyl prop-2-enoate has a molecular weight of 167.16 g/mol, XLogP of -0.32, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for hydrogen sulfite;methyl prop-2-enoate is sourced from PubChem (CID 174688508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).