sodium;hydrogen sulfite;2-methylprop-2-enoic acid;prop-2-enoic acid

C7H11NaO7S — CID 23674288

IUPACsodium;hydrogen sulfite;2-methylprop-2-enoic acid;prop-2-enoic acid
SMILESC=C(C)C(=O)O.C=CC(=O)O.O=S([O-])O.[Na+]
InChIInChI=1S/C4H6O2.C3H4O2.Na.H2O3S/c1-3(2)4(5)6;1-2-3(4)5;;1-4(2)3/h1H2,2H3,(H,5,6);2H,1H2,(H,4,5);;(H2,1,2,3)/q;;+1;/p-1
InChIKeySUHCSMKXIHEBFT-UHFFFAOYSA-M
MW262.21 g/mol
LogP-2.75
Rot. Bonds2

About sodium;hydrogen sulfite;2-methylprop-2-enoic acid;prop-2-enoic acid

sodium;hydrogen sulfite;2-methylprop-2-enoic acid;prop-2-enoic acid (PubChem CID 23674288) has the molecular formula C7H11NaO7S and a molecular weight of 262.21 g/mol. Its IUPAC name is sodium;hydrogen sulfite;2-methylprop-2-enoic acid;prop-2-enoic acid.

Molecular Properties

Compound Namesodium;hydrogen sulfite;2-methylprop-2-enoic acid;prop-2-enoic acid
PubChem CID23674288
Molecular FormulaC7H11NaO7S
Molecular Weight262.21 g/mol
Exact Mass262.01
IUPAC Namesodium;hydrogen sulfite;2-methylprop-2-enoic acid;prop-2-enoic acid
SMILESC=C(C)C(=O)O.C=CC(=O)O.O=S([O-])O.[Na+]
InChIInChI=1S/C4H6O2.C3H4O2.Na.H2O3S/c1-3(2)4(5)6;1-2-3(4)5;;1-4(2)3/h1H2,2H3,(H,5,6);2H,1H2,(H,4,5);;(H2,1,2,3)/q;;+1;/p-1
InChIKeySUHCSMKXIHEBFT-UHFFFAOYSA-M
XLogP-2.75
TPSA134.96 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.21
LogP ≤ 5-2.75
H-Bond Donors ≤ 53
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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Frequently Asked Questions

What is the IUPAC name of sodium;hydrogen sulfite;2-methylprop-2-enoic acid;prop-2-enoic acid?
The IUPAC name of sodium;hydrogen sulfite;2-methylprop-2-enoic acid;prop-2-enoic acid (CID 23674288) is sodium;hydrogen sulfite;2-methylprop-2-enoic acid;prop-2-enoic acid.
What is the SMILES notation for sodium;hydrogen sulfite;2-methylprop-2-enoic acid;prop-2-enoic acid?
The canonical SMILES for sodium;hydrogen sulfite;2-methylprop-2-enoic acid;prop-2-enoic acid is C=C(C)C(=O)O.C=CC(=O)O.O=S([O-])O.[Na+].
What is the InChIKey of sodium;hydrogen sulfite;2-methylprop-2-enoic acid;prop-2-enoic acid?
The InChIKey is SUHCSMKXIHEBFT-UHFFFAOYSA-M. The full InChI is InChI=1S/C4H6O2.C3H4O2.Na.H2O3S/c1-3(2)4(5)6;1-2-3(4)5;;1-4(2)3/h1H2,2H3,(H,5,6);2H,1H2,(H,4,5);;(H2,1,2,3)/q;;+1;/p-1.
What are the key properties of sodium;hydrogen sulfite;2-methylprop-2-enoic acid;prop-2-enoic acid?
sodium;hydrogen sulfite;2-methylprop-2-enoic acid;prop-2-enoic acid has a molecular weight of 262.21 g/mol, XLogP of -2.75, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;hydrogen sulfite;2-methylprop-2-enoic acid;prop-2-enoic acid is sourced from PubChem (CID 23674288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).