[(Z)-3-carboxyprop-2-enoyl] sulfite

C4H3O6S- — CID 174386147

IUPAC[(Z)-3-carboxyprop-2-enoyl] sulfite
SMILESO=C(O)/C=C\C(=O)OS(=O)[O-]
InChIInChI=1S/C4H4O6S/c5-3(6)1-2-4(7)10-11(8)9/h1-2H,(H,5,6)(H,8,9)/p-1/b2-1-
InChIKeyJGGBOORXPHCCER-UPHRSURJSA-M
MW179.13 g/mol
LogP-1.04
Rot. Bonds3

About [(Z)-3-carboxyprop-2-enoyl] sulfite

[(Z)-3-carboxyprop-2-enoyl] sulfite (PubChem CID 174386147) has the molecular formula C4H3O6S- and a molecular weight of 179.13 g/mol. Its IUPAC name is [(Z)-3-carboxyprop-2-enoyl] sulfite.

Molecular Properties

Compound Name[(Z)-3-carboxyprop-2-enoyl] sulfite
PubChem CID174386147
Molecular FormulaC4H3O6S-
Molecular Weight179.13 g/mol
Exact Mass178.97
IUPAC Name[(Z)-3-carboxyprop-2-enoyl] sulfite
SMILESO=C(O)/C=C\C(=O)OS(=O)[O-]
InChIInChI=1S/C4H4O6S/c5-3(6)1-2-4(7)10-11(8)9/h1-2H,(H,5,6)(H,8,9)/p-1/b2-1-
InChIKeyJGGBOORXPHCCER-UPHRSURJSA-M
XLogP-1.04
TPSA103.73 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.13
LogP ≤ 5-1.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

but-2-enoyl sulfite
CID 174598611
disulfino (Z)-but-2-enedioate
CID 174905476
but-2-enedioic acid;dimethyl but-2-enedioate
CID 160537834
(E)-4-[2-[(E)-3-carboxyprop-2-enoyl]oxyethoxy]-4-oxobut-2-enoic acid
CID 6436495
azane;bis((E)-but-2-enedioic acid)
CID 87996706
but-2-enedioic acid;dihydrate
CID 76541248
(Z)-but-2-enedioic acid;gold
CID 174837134
(Z)-but-2-enedioic acid;copper(1+)
CID 139263227
(E)-but-2-enedioic acid;iron
CID 5478817
(Z)-but-2-enedioic acid;manganese
CID 87121555
(Z)-but-2-enedioic acid;nickel
CID 24883656
(Z)-but-2-enedioic acid;hydrate
CID 86620054

Frequently Asked Questions

What is the IUPAC name of [(Z)-3-carboxyprop-2-enoyl] sulfite?
The IUPAC name of [(Z)-3-carboxyprop-2-enoyl] sulfite (CID 174386147) is [(Z)-3-carboxyprop-2-enoyl] sulfite.
What is the SMILES notation for [(Z)-3-carboxyprop-2-enoyl] sulfite?
The canonical SMILES for [(Z)-3-carboxyprop-2-enoyl] sulfite is O=C(O)/C=C\C(=O)OS(=O)[O-].
What is the InChIKey of [(Z)-3-carboxyprop-2-enoyl] sulfite?
The InChIKey is JGGBOORXPHCCER-UPHRSURJSA-M. The full InChI is InChI=1S/C4H4O6S/c5-3(6)1-2-4(7)10-11(8)9/h1-2H,(H,5,6)(H,8,9)/p-1/b2-1-.
What are the key properties of [(Z)-3-carboxyprop-2-enoyl] sulfite?
[(Z)-3-carboxyprop-2-enoyl] sulfite has a molecular weight of 179.13 g/mol, XLogP of -1.04, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-3-carboxyprop-2-enoyl] sulfite is sourced from PubChem (CID 174386147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).