5-hydroxy-2-(2-hydroxy-2-phenylacetyl)benzenesulfonic acid

C14H12O6S — CID 87587460

IUPAC5-hydroxy-2-(2-hydroxy-2-phenylacetyl)benzenesulfonic acid
SMILESO=C(c1ccc(O)cc1S(=O)(=O)O)C(O)c1ccccc1
InChIInChI=1S/C14H12O6S/c15-10-6-7-11(12(8-10)21(18,19)20)14(17)13(16)9-4-2-1-3-5-9/h1-8,13,15-16H,(H,18,19,20)
InChIKeyURNUYONNYOTIFL-UHFFFAOYSA-N
MW308.31 g/mol
LogP1.56
Rot. Bonds4

About 5-hydroxy-2-(2-hydroxy-2-phenylacetyl)benzenesulfonic acid

5-hydroxy-2-(2-hydroxy-2-phenylacetyl)benzenesulfonic acid (PubChem CID 87587460) has the molecular formula C14H12O6S and a molecular weight of 308.31 g/mol. Its IUPAC name is 5-hydroxy-2-(2-hydroxy-2-phenylacetyl)benzenesulfonic acid.

Molecular Properties

Compound Name5-hydroxy-2-(2-hydroxy-2-phenylacetyl)benzenesulfonic acid
PubChem CID87587460
Molecular FormulaC14H12O6S
Molecular Weight308.31 g/mol
Exact Mass308.04
IUPAC Name5-hydroxy-2-(2-hydroxy-2-phenylacetyl)benzenesulfonic acid
SMILESO=C(c1ccc(O)cc1S(=O)(=O)O)C(O)c1ccccc1
InChIInChI=1S/C14H12O6S/c15-10-6-7-11(12(8-10)21(18,19)20)14(17)13(16)9-4-2-1-3-5-9/h1-8,13,15-16H,(H,18,19,20)
InChIKeyURNUYONNYOTIFL-UHFFFAOYSA-N
XLogP1.56
TPSA111.90 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.31
LogP ≤ 51.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-hydroxy-2-(2-hydroxy-2-phenylacetyl)benzenesulfonic acid?
The IUPAC name of 5-hydroxy-2-(2-hydroxy-2-phenylacetyl)benzenesulfonic acid (CID 87587460) is 5-hydroxy-2-(2-hydroxy-2-phenylacetyl)benzenesulfonic acid.
What is the SMILES notation for 5-hydroxy-2-(2-hydroxy-2-phenylacetyl)benzenesulfonic acid?
The canonical SMILES for 5-hydroxy-2-(2-hydroxy-2-phenylacetyl)benzenesulfonic acid is O=C(c1ccc(O)cc1S(=O)(=O)O)C(O)c1ccccc1.
What is the InChIKey of 5-hydroxy-2-(2-hydroxy-2-phenylacetyl)benzenesulfonic acid?
The InChIKey is URNUYONNYOTIFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12O6S/c15-10-6-7-11(12(8-10)21(18,19)20)14(17)13(16)9-4-2-1-3-5-9/h1-8,13,15-16H,(H,18,19,20).
What are the key properties of 5-hydroxy-2-(2-hydroxy-2-phenylacetyl)benzenesulfonic acid?
5-hydroxy-2-(2-hydroxy-2-phenylacetyl)benzenesulfonic acid has a molecular weight of 308.31 g/mol, XLogP of 1.56, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-hydroxy-2-(2-hydroxy-2-phenylacetyl)benzenesulfonic acid is sourced from PubChem (CID 87587460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).