ethenesulfonic acid;2-(2-phenylethenyl)but-2-enedioic acid

C14H14O7S — CID 173369253

IUPACethenesulfonic acid;2-(2-phenylethenyl)but-2-enedioic acid
SMILESC=CS(=O)(=O)O.O=C(O)C=C(C=Cc1ccccc1)C(=O)O
InChIInChI=1S/C12H10O4.C2H4O3S/c13-11(14)8-10(12(15)16)7-6-9-4-2-1-3-5-9;1-2-6(3,4)5/h1-8H,(H,13,14)(H,15,16);2H,1H2,(H,3,4,5)
InChIKeyPOGGWFDYAUBKFP-UHFFFAOYSA-N
MW326.33 g/mol
LogP1.81
Rot. Bonds5

About ethenesulfonic acid;2-(2-phenylethenyl)but-2-enedioic acid

ethenesulfonic acid;2-(2-phenylethenyl)but-2-enedioic acid (PubChem CID 173369253) has the molecular formula C14H14O7S and a molecular weight of 326.33 g/mol. Its IUPAC name is ethenesulfonic acid;2-(2-phenylethenyl)but-2-enedioic acid.

Molecular Properties

Compound Nameethenesulfonic acid;2-(2-phenylethenyl)but-2-enedioic acid
PubChem CID173369253
Molecular FormulaC14H14O7S
Molecular Weight326.33 g/mol
Exact Mass326.05
IUPAC Nameethenesulfonic acid;2-(2-phenylethenyl)but-2-enedioic acid
SMILESC=CS(=O)(=O)O.O=C(O)C=C(C=Cc1ccccc1)C(=O)O
InChIInChI=1S/C12H10O4.C2H4O3S/c13-11(14)8-10(12(15)16)7-6-9-4-2-1-3-5-9;1-2-6(3,4)5/h1-8H,(H,13,14)(H,15,16);2H,1H2,(H,3,4,5)
InChIKeyPOGGWFDYAUBKFP-UHFFFAOYSA-N
XLogP1.81
TPSA128.97 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.33
LogP ≤ 51.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(Z)-2-[(E)-2-phenylethenyl]but-2-enedioic acid
CID 57461899
(2Z,4E)-3-deuteriooxycarbonyl-5-phenylpenta-2,4-dienoic acid
CID 175701641
(Z)-2-[(E)-2-(4-aminophenyl)ethenyl]but-2-enedioic acid
CID 163361790
(E)-2-phenylethenesulfonic acid;prop-2-enoic acid
CID 87308391
potassium;ethenesulfonic acid;2-phenylethenesulfonate
CID 172779366
(Z)-3-phenylprop-2-enoic acid
CID 5372954
(Z)-2-[(E)-2-(4-nitrophenyl)ethenyl]but-2-enedioic acid
CID 163361789
3-phenylprop-2-enoic acid;hydrobromide
CID 172826551
3-phenylprop-2-enoic acid;hydrofluoride
CID 159150390
bis((E)-3-phenylprop-2-enoic acid);zinc
CID 11291345
azane;3-phenylprop-2-enoic acid
CID 66894546
CID 131855579
CID 131855579

Frequently Asked Questions

What is the IUPAC name of ethenesulfonic acid;2-(2-phenylethenyl)but-2-enedioic acid?
The IUPAC name of ethenesulfonic acid;2-(2-phenylethenyl)but-2-enedioic acid (CID 173369253) is ethenesulfonic acid;2-(2-phenylethenyl)but-2-enedioic acid.
What is the SMILES notation for ethenesulfonic acid;2-(2-phenylethenyl)but-2-enedioic acid?
The canonical SMILES for ethenesulfonic acid;2-(2-phenylethenyl)but-2-enedioic acid is C=CS(=O)(=O)O.O=C(O)C=C(C=Cc1ccccc1)C(=O)O.
What is the InChIKey of ethenesulfonic acid;2-(2-phenylethenyl)but-2-enedioic acid?
The InChIKey is POGGWFDYAUBKFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10O4.C2H4O3S/c13-11(14)8-10(12(15)16)7-6-9-4-2-1-3-5-9;1-2-6(3,4)5/h1-8H,(H,13,14)(H,15,16);2H,1H2,(H,3,4,5).
What are the key properties of ethenesulfonic acid;2-(2-phenylethenyl)but-2-enedioic acid?
ethenesulfonic acid;2-(2-phenylethenyl)but-2-enedioic acid has a molecular weight of 326.33 g/mol, XLogP of 1.81, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethenesulfonic acid;2-(2-phenylethenyl)but-2-enedioic acid is sourced from PubChem (CID 173369253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).