(E)-4-oxo-4-(sulfomethoxy)but-2-enoic acid

C5H6O7S — CID 19101854

IUPAC(E)-4-oxo-4-(sulfomethoxy)but-2-enoic acid
SMILESO=C(O)/C=C/C(=O)OCS(=O)(=O)O
InChIInChI=1S/C5H6O7S/c6-4(7)1-2-5(8)12-3-13(9,10)11/h1-2H,3H2,(H,6,7)(H,9,10,11)/b2-1+
InChIKeyPZJRDMVMOXIDIK-OWOJBTEDSA-N
MW210.16 g/mol
LogP-0.98
Rot. Bonds4

About (E)-4-oxo-4-(sulfomethoxy)but-2-enoic acid

(E)-4-oxo-4-(sulfomethoxy)but-2-enoic acid (PubChem CID 19101854) has the molecular formula C5H6O7S and a molecular weight of 210.16 g/mol. Its IUPAC name is (E)-4-oxo-4-(sulfomethoxy)but-2-enoic acid.

Molecular Properties

Compound Name(E)-4-oxo-4-(sulfomethoxy)but-2-enoic acid
PubChem CID19101854
Molecular FormulaC5H6O7S
Molecular Weight210.16 g/mol
Exact Mass209.98
IUPAC Name(E)-4-oxo-4-(sulfomethoxy)but-2-enoic acid
SMILESO=C(O)/C=C/C(=O)OCS(=O)(=O)O
InChIInChI=1S/C5H6O7S/c6-4(7)1-2-5(8)12-3-13(9,10)11/h1-2H,3H2,(H,6,7)(H,9,10,11)/b2-1+
InChIKeyPZJRDMVMOXIDIK-OWOJBTEDSA-N
XLogP-0.98
TPSA117.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.16
LogP ≤ 5-0.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(E)-4-[2-[(E)-3-carboxyprop-2-enoyl]oxyethoxy]-4-oxobut-2-enoic acid
CID 6436495
(E)-4-ethoxy-4-oxobut-2-enoic acid;rutherfordium
CID 59879586
diethyl but-2-enedioate;4-ethoxy-4-oxobut-2-enoic acid
CID 158661687
sodium;hydride;prop-2-enoyloxymethanesulfonic acid
CID 173366392
3-[(Z)-4-oxo-4-(3-sulfopropoxy)but-2-enoyl]oxypropane-1-sulfonic acid
CID 87428104
(Z)-4-(2-fluoroethoxy)-4-oxobut-2-enoic acid
CID 87627186
(Z)-4-ethoxy-4-oxobut-2-enoic acid;gadolinium
CID 175407847
(E)-4-ethoxy-4-oxobut-2-enoic acid;zinc
CID 6450328
CID 87309385
CID 87309385
carbonic acid;(Z)-4-ethoxy-4-oxobut-2-enoic acid
CID 175217874
sodium (E)-4-ethoxy-4-oxobut-2-enoic acid
CID 20838311
4-(methoxymethoxy)-4-oxobut-2-enoic acid
CID 54076670

Frequently Asked Questions

What is the IUPAC name of (E)-4-oxo-4-(sulfomethoxy)but-2-enoic acid?
The IUPAC name of (E)-4-oxo-4-(sulfomethoxy)but-2-enoic acid (CID 19101854) is (E)-4-oxo-4-(sulfomethoxy)but-2-enoic acid.
What is the SMILES notation for (E)-4-oxo-4-(sulfomethoxy)but-2-enoic acid?
The canonical SMILES for (E)-4-oxo-4-(sulfomethoxy)but-2-enoic acid is O=C(O)/C=C/C(=O)OCS(=O)(=O)O.
What is the InChIKey of (E)-4-oxo-4-(sulfomethoxy)but-2-enoic acid?
The InChIKey is PZJRDMVMOXIDIK-OWOJBTEDSA-N. The full InChI is InChI=1S/C5H6O7S/c6-4(7)1-2-5(8)12-3-13(9,10)11/h1-2H,3H2,(H,6,7)(H,9,10,11)/b2-1+.
What are the key properties of (E)-4-oxo-4-(sulfomethoxy)but-2-enoic acid?
(E)-4-oxo-4-(sulfomethoxy)but-2-enoic acid has a molecular weight of 210.16 g/mol, XLogP of -0.98, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-oxo-4-(sulfomethoxy)but-2-enoic acid is sourced from PubChem (CID 19101854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).