3-oxo-1-phenylprop-1-ene-2-sulfonic acid

C9H8O4S — CID 87126626

IUPAC3-oxo-1-phenylprop-1-ene-2-sulfonic acid
SMILESO=CC(=Cc1ccccc1)S(=O)(=O)O
InChIInChI=1S/C9H8O4S/c10-7-9(14(11,12)13)6-8-4-2-1-3-5-8/h1-7H,(H,11,12,13)
InChIKeyQDXRYQLZSHJLKT-UHFFFAOYSA-N
MW212.23 g/mol
LogP1.11
Rot. Bonds3

About 3-oxo-1-phenylprop-1-ene-2-sulfonic acid

3-oxo-1-phenylprop-1-ene-2-sulfonic acid (PubChem CID 87126626) has the molecular formula C9H8O4S and a molecular weight of 212.23 g/mol. Its IUPAC name is 3-oxo-1-phenylprop-1-ene-2-sulfonic acid.

Molecular Properties

Compound Name3-oxo-1-phenylprop-1-ene-2-sulfonic acid
PubChem CID87126626
Molecular FormulaC9H8O4S
Molecular Weight212.23 g/mol
Exact Mass212.01
IUPAC Name3-oxo-1-phenylprop-1-ene-2-sulfonic acid
SMILESO=CC(=Cc1ccccc1)S(=O)(=O)O
InChIInChI=1S/C9H8O4S/c10-7-9(14(11,12)13)6-8-4-2-1-3-5-8/h1-7H,(H,11,12,13)
InChIKeyQDXRYQLZSHJLKT-UHFFFAOYSA-N
XLogP1.11
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.23
LogP ≤ 51.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

CID 175911579
CID 175911579
CID 172794141
CID 172794141
1,5-diphenylpenta-1,4-diene-2,4-disulfonic acid
CID 123152820
2-hydroxy-3-phenylprop-2-enoic acid;sulfuric acid
CID 159269897
2-phenyl-1-[4-[4-(2-phenyl-1-sulfoethenyl)phenyl]phenyl]ethenesulfonic acid
CID 54085453
sodium;1,4-diphenylbuta-1,3-diene-2-sulfonic acid;2-methylpropane;styrene
CID 88697090
stilbene;sulfuric acid
CID 67612140
CID 174825448
CID 174825448
2-fluoro-3-phenylprop-2-enal
CID 54285949
(Z)-2-(benzenesulfonyl)-3-phenylprop-2-enoic acid
CID 10565275
calcium 2-phenylethene-1,1-disulfonate
CID 126569177
2,4-diamino-1,5-diphenylpenta-1,4-dien-3-one
CID 66616036

Frequently Asked Questions

What is the IUPAC name of 3-oxo-1-phenylprop-1-ene-2-sulfonic acid?
The IUPAC name of 3-oxo-1-phenylprop-1-ene-2-sulfonic acid (CID 87126626) is 3-oxo-1-phenylprop-1-ene-2-sulfonic acid.
What is the SMILES notation for 3-oxo-1-phenylprop-1-ene-2-sulfonic acid?
The canonical SMILES for 3-oxo-1-phenylprop-1-ene-2-sulfonic acid is O=CC(=Cc1ccccc1)S(=O)(=O)O.
What is the InChIKey of 3-oxo-1-phenylprop-1-ene-2-sulfonic acid?
The InChIKey is QDXRYQLZSHJLKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8O4S/c10-7-9(14(11,12)13)6-8-4-2-1-3-5-8/h1-7H,(H,11,12,13).
What are the key properties of 3-oxo-1-phenylprop-1-ene-2-sulfonic acid?
3-oxo-1-phenylprop-1-ene-2-sulfonic acid has a molecular weight of 212.23 g/mol, XLogP of 1.11, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-oxo-1-phenylprop-1-ene-2-sulfonic acid is sourced from PubChem (CID 87126626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).