2-hydroxy-3-oxo-5-phenylpent-4-ene-2-sulfonic acid

C11H12O5S — CID 141200836

IUPAC2-hydroxy-3-oxo-5-phenylpent-4-ene-2-sulfonic acid
SMILESCC(O)(C(=O)C=Cc1ccccc1)S(=O)(=O)O
InChIInChI=1S/C11H12O5S/c1-11(13,17(14,15)16)10(12)8-7-9-5-3-2-4-6-9/h2-8,13H,1H3,(H,14,15,16)
InChIKeyBXHXSTAVDFJQGA-UHFFFAOYSA-N
MW256.28 g/mol
LogP0.87
Rot. Bonds4

About 2-hydroxy-3-oxo-5-phenylpent-4-ene-2-sulfonic acid

2-hydroxy-3-oxo-5-phenylpent-4-ene-2-sulfonic acid (PubChem CID 141200836) has the molecular formula C11H12O5S and a molecular weight of 256.28 g/mol. Its IUPAC name is 2-hydroxy-3-oxo-5-phenylpent-4-ene-2-sulfonic acid.

Molecular Properties

Compound Name2-hydroxy-3-oxo-5-phenylpent-4-ene-2-sulfonic acid
PubChem CID141200836
Molecular FormulaC11H12O5S
Molecular Weight256.28 g/mol
Exact Mass256.04
IUPAC Name2-hydroxy-3-oxo-5-phenylpent-4-ene-2-sulfonic acid
SMILESCC(O)(C(=O)C=Cc1ccccc1)S(=O)(=O)O
InChIInChI=1S/C11H12O5S/c1-11(13,17(14,15)16)10(12)8-7-9-5-3-2-4-6-9/h2-8,13H,1H3,(H,14,15,16)
InChIKeyBXHXSTAVDFJQGA-UHFFFAOYSA-N
XLogP0.87
TPSA91.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.28
LogP ≤ 50.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

(1E,6E)-5-hydroxy-4,4-dimethyl-1,7-diphenylhepta-1,6-dien-3-one
CID 153310935
stilbene;sulfuric acid
CID 67612140
(Z)-3-phenylprop-2-enoic acid
CID 5372954
(1E,4E)-1,5-diphenylpenta-1,4-dien-3-one
CID 157206787
ethyl (E)-2,2-dimethyl-3-oxo-5-phenylpent-4-enoate
CID 102065413
5-amino-2,2-dimethyl-7-phenylhepta-4,6-dien-3-one
CID 2832876
(4E)-1,5-diphenylpenta-1,4-dien-3-one;propan-2-one
CID 158678637
3-phenylprop-2-enoic acid;trimethylsilane
CID 175438890
lithium 3-phenylprop-2-enoate
CID 67041801
6,6-dimethyl-1-phenylhept-1-ene-3,5-dione
CID 54280187
tris((1E,4E)-1,5-diphenylpenta-1,4-dien-3-one);bis(palladium)
CID 140752753
bis((E)-3-phenylprop-2-enoic acid);zinc
CID 11291345

Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-3-oxo-5-phenylpent-4-ene-2-sulfonic acid?
The IUPAC name of 2-hydroxy-3-oxo-5-phenylpent-4-ene-2-sulfonic acid (CID 141200836) is 2-hydroxy-3-oxo-5-phenylpent-4-ene-2-sulfonic acid.
What is the SMILES notation for 2-hydroxy-3-oxo-5-phenylpent-4-ene-2-sulfonic acid?
The canonical SMILES for 2-hydroxy-3-oxo-5-phenylpent-4-ene-2-sulfonic acid is CC(O)(C(=O)C=Cc1ccccc1)S(=O)(=O)O.
What is the InChIKey of 2-hydroxy-3-oxo-5-phenylpent-4-ene-2-sulfonic acid?
The InChIKey is BXHXSTAVDFJQGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12O5S/c1-11(13,17(14,15)16)10(12)8-7-9-5-3-2-4-6-9/h2-8,13H,1H3,(H,14,15,16).
What are the key properties of 2-hydroxy-3-oxo-5-phenylpent-4-ene-2-sulfonic acid?
2-hydroxy-3-oxo-5-phenylpent-4-ene-2-sulfonic acid has a molecular weight of 256.28 g/mol, XLogP of 0.87, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-3-oxo-5-phenylpent-4-ene-2-sulfonic acid is sourced from PubChem (CID 141200836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).