1-hydroxy-4,7-disulfonaphthalene-2-carboxylic acid

C11H8O9S2 — CID 5250962

IUPAC1-hydroxy-4,7-disulfonaphthalene-2-carboxylic acid
SMILESO=C(O)c1cc(S(=O)(=O)O)c2ccc(S(=O)(=O)O)cc2c1O
InChIInChI=1S/C11H8O9S2/c12-10-7-3-5(21(15,16)17)1-2-6(7)9(22(18,19)20)4-8(10)11(13)14/h1-4,12H,(H,13,14)(H,15,16,17)(H,18,19,20)
InChIKeyDFJKPMOEESHOIH-UHFFFAOYSA-N
MW348.31 g/mol
LogP0.74
Rot. Bonds3

About 1-hydroxy-4,7-disulfonaphthalene-2-carboxylic acid

1-hydroxy-4,7-disulfonaphthalene-2-carboxylic acid (PubChem CID 5250962) has the molecular formula C11H8O9S2 and a molecular weight of 348.31 g/mol. Its IUPAC name is 1-hydroxy-4,7-disulfonaphthalene-2-carboxylic acid.

Molecular Properties

Compound Name1-hydroxy-4,7-disulfonaphthalene-2-carboxylic acid
PubChem CID5250962
Molecular FormulaC11H8O9S2
Molecular Weight348.31 g/mol
Exact Mass347.96
IUPAC Name1-hydroxy-4,7-disulfonaphthalene-2-carboxylic acid
SMILESO=C(O)c1cc(S(=O)(=O)O)c2ccc(S(=O)(=O)O)cc2c1O
InChIInChI=1S/C11H8O9S2/c12-10-7-3-5(21(15,16)17)1-2-6(7)9(22(18,19)20)4-8(10)11(13)14/h1-4,12H,(H,13,14)(H,15,16,17)(H,18,19,20)
InChIKeyDFJKPMOEESHOIH-UHFFFAOYSA-N
XLogP0.74
TPSA166.27 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.31
LogP ≤ 50.74
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1,4-dihydroxynaphthalene-2,7-disulfonic acid
CID 151440916
2-hydroxy-3,5-disulfobenzoic acid
CID 23422677
3-acetyl-4-hydroxynaphthalene-1-sulfonic acid
CID 121013601
4-sulfophthalic acid;trihydrochloride
CID 173375578
2-(2-carboxy-4-sulfophenyl)-5-sulfobenzoic acid
CID 178078504
sodium 2-carboxy-5-sulfobenzoate
CID 23686671
disodium;hydride;2-hydroxy-5-sulfobenzoic acid
CID 173215805
ethane;2-hydroxy-5-sulfobenzoic acid
CID 143907682
3,4-diaminonaphthalene-1,7-disulfonic acid
CID 174341204
2-[(1-hydroxy-4-sulfonaphthalen-2-yl)diazenyl]-5-[(4-sulfophenyl)diazenyl]benzoic acid
CID 136640607
sodium;hydride;2-hydroxy-5-sulfobenzoic acid;hydrochloride
CID 175438165
5-hydroxynaphthalene-1,3-disulfonic acid
CID 19366258

Frequently Asked Questions

What is the IUPAC name of 1-hydroxy-4,7-disulfonaphthalene-2-carboxylic acid?
The IUPAC name of 1-hydroxy-4,7-disulfonaphthalene-2-carboxylic acid (CID 5250962) is 1-hydroxy-4,7-disulfonaphthalene-2-carboxylic acid.
What is the SMILES notation for 1-hydroxy-4,7-disulfonaphthalene-2-carboxylic acid?
The canonical SMILES for 1-hydroxy-4,7-disulfonaphthalene-2-carboxylic acid is O=C(O)c1cc(S(=O)(=O)O)c2ccc(S(=O)(=O)O)cc2c1O.
What is the InChIKey of 1-hydroxy-4,7-disulfonaphthalene-2-carboxylic acid?
The InChIKey is DFJKPMOEESHOIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8O9S2/c12-10-7-3-5(21(15,16)17)1-2-6(7)9(22(18,19)20)4-8(10)11(13)14/h1-4,12H,(H,13,14)(H,15,16,17)(H,18,19,20).
What are the key properties of 1-hydroxy-4,7-disulfonaphthalene-2-carboxylic acid?
1-hydroxy-4,7-disulfonaphthalene-2-carboxylic acid has a molecular weight of 348.31 g/mol, XLogP of 0.74, 3 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hydroxy-4,7-disulfonaphthalene-2-carboxylic acid is sourced from PubChem (CID 5250962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).