1-hydroxy-4-sulfonaphthalene-2-carboxylic acid

C11H8O6S — CID 5250118

IUPAC1-hydroxy-4-sulfonaphthalene-2-carboxylic acid
SMILESO=C(O)c1cc(S(=O)(=O)O)c2ccccc2c1O
InChIInChI=1S/C11H8O6S/c12-10-7-4-2-1-3-6(7)9(18(15,16)17)5-8(10)11(13)14/h1-5,12H,(H,13,14)(H,15,16,17)
InChIKeyUXEIBIFIAVGXFS-UHFFFAOYSA-N
MW268.25 g/mol
LogP1.49
Rot. Bonds2

About 1-hydroxy-4-sulfonaphthalene-2-carboxylic acid

1-hydroxy-4-sulfonaphthalene-2-carboxylic acid (PubChem CID 5250118) has the molecular formula C11H8O6S and a molecular weight of 268.25 g/mol. Its IUPAC name is 1-hydroxy-4-sulfonaphthalene-2-carboxylic acid.

Molecular Properties

Compound Name1-hydroxy-4-sulfonaphthalene-2-carboxylic acid
PubChem CID5250118
Molecular FormulaC11H8O6S
Molecular Weight268.25 g/mol
Exact Mass268.00
IUPAC Name1-hydroxy-4-sulfonaphthalene-2-carboxylic acid
SMILESO=C(O)c1cc(S(=O)(=O)O)c2ccccc2c1O
InChIInChI=1S/C11H8O6S/c12-10-7-4-2-1-3-6(7)9(18(15,16)17)5-8(10)11(13)14/h1-5,12H,(H,13,14)(H,15,16,17)
InChIKeyUXEIBIFIAVGXFS-UHFFFAOYSA-N
XLogP1.49
TPSA111.90 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.25
LogP ≤ 51.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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 1-hydroxy-4-sulfonaphthalene-2-carboxylic acid?
The IUPAC name of 1-hydroxy-4-sulfonaphthalene-2-carboxylic acid (CID 5250118) is 1-hydroxy-4-sulfonaphthalene-2-carboxylic acid.
What is the SMILES notation for 1-hydroxy-4-sulfonaphthalene-2-carboxylic acid?
The canonical SMILES for 1-hydroxy-4-sulfonaphthalene-2-carboxylic acid is O=C(O)c1cc(S(=O)(=O)O)c2ccccc2c1O.
What is the InChIKey of 1-hydroxy-4-sulfonaphthalene-2-carboxylic acid?
The InChIKey is UXEIBIFIAVGXFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8O6S/c12-10-7-4-2-1-3-6(7)9(18(15,16)17)5-8(10)11(13)14/h1-5,12H,(H,13,14)(H,15,16,17).
What are the key properties of 1-hydroxy-4-sulfonaphthalene-2-carboxylic acid?
1-hydroxy-4-sulfonaphthalene-2-carboxylic acid has a molecular weight of 268.25 g/mol, XLogP of 1.49, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hydroxy-4-sulfonaphthalene-2-carboxylic acid is sourced from PubChem (CID 5250118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).