(E)-2-phenylethenesulfonic acid;prop-2-enoic acid

C11H12O5S — CID 87308391

IUPAC(E)-2-phenylethenesulfonic acid;prop-2-enoic acid
SMILESC=CC(=O)O.O=S(=O)(O)/C=C/c1ccccc1
InChIInChI=1S/C8H8O3S.C3H4O2/c9-12(10,11)7-6-8-4-2-1-3-5-8;1-2-3(4)5/h1-7H,(H,9,10,11);2H,1H2,(H,4,5)/b7-6+;
InChIKeyOWTLJPKSVKPCEI-UHDJGPCESA-N
MW256.28 g/mol
LogP1.80
Rot. Bonds3

About (E)-2-phenylethenesulfonic acid;prop-2-enoic acid

(E)-2-phenylethenesulfonic acid;prop-2-enoic acid (PubChem CID 87308391) has the molecular formula C11H12O5S and a molecular weight of 256.28 g/mol. Its IUPAC name is (E)-2-phenylethenesulfonic acid;prop-2-enoic acid.

Molecular Properties

Compound Name(E)-2-phenylethenesulfonic acid;prop-2-enoic acid
PubChem CID87308391
Molecular FormulaC11H12O5S
Molecular Weight256.28 g/mol
Exact Mass256.04
IUPAC Name(E)-2-phenylethenesulfonic acid;prop-2-enoic acid
SMILESC=CC(=O)O.O=S(=O)(O)/C=C/c1ccccc1
InChIInChI=1S/C8H8O3S.C3H4O2/c9-12(10,11)7-6-8-4-2-1-3-5-8;1-2-3(4)5/h1-7H,(H,9,10,11);2H,1H2,(H,4,5)/b7-6+;
InChIKeyOWTLJPKSVKPCEI-UHDJGPCESA-N
XLogP1.80
TPSA91.67 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.28
LogP ≤ 51.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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

CID 161089433
CID 161089433
CID 159387083
CID 159387083
hydride;2-phenylethenesulfonic acid;rubidium(1+)
CID 173085855
sodium;1,4-bis(ethenyl)benzene;hydride;2-phenylethenesulfonic acid
CID 174291197
potassium;ethenesulfonic acid;2-phenylethenesulfonate
CID 172779366
2-methylprop-2-enamide;2-phenylethenesulfonic acid
CID 146593099
2-phenylethenesulfonic acid;pyridine
CID 173034936
2-ethenylpyridine;2-phenylethenesulfonic acid
CID 88722678
sodium;buta-1,3-diene;2-methylbuta-1,3-diene;2-phenylethenesulfonate
CID 173352414
prop-2-enoic acid;styrene
CID 160851252
sodium;2-methylbuta-1,3-diene;2-phenylethenesulfonate;styrene
CID 159389985
disodium;but-3-enoate;2-phenylethenesulfonate
CID 173243903

Frequently Asked Questions

What is the IUPAC name of (E)-2-phenylethenesulfonic acid;prop-2-enoic acid?
The IUPAC name of (E)-2-phenylethenesulfonic acid;prop-2-enoic acid (CID 87308391) is (E)-2-phenylethenesulfonic acid;prop-2-enoic acid.
What is the SMILES notation for (E)-2-phenylethenesulfonic acid;prop-2-enoic acid?
The canonical SMILES for (E)-2-phenylethenesulfonic acid;prop-2-enoic acid is C=CC(=O)O.O=S(=O)(O)/C=C/c1ccccc1.
What is the InChIKey of (E)-2-phenylethenesulfonic acid;prop-2-enoic acid?
The InChIKey is OWTLJPKSVKPCEI-UHDJGPCESA-N. The full InChI is InChI=1S/C8H8O3S.C3H4O2/c9-12(10,11)7-6-8-4-2-1-3-5-8;1-2-3(4)5/h1-7H,(H,9,10,11);2H,1H2,(H,4,5)/b7-6+;.
What are the key properties of (E)-2-phenylethenesulfonic acid;prop-2-enoic acid?
(E)-2-phenylethenesulfonic acid;prop-2-enoic acid has a molecular weight of 256.28 g/mol, XLogP of 1.80, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-phenylethenesulfonic acid;prop-2-enoic acid is sourced from PubChem (CID 87308391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).