7,8-dihydroxy-4-sulfonaphthalene-1,2,3-tricarboxylic acid

C13H8O11S — CID 139792832

IUPAC7,8-dihydroxy-4-sulfonaphthalene-1,2,3-tricarboxylic acid
SMILESO=C(O)c1c(C(=O)O)c(C(=O)O)c2c(O)c(O)ccc2c1S(=O)(=O)O
InChIInChI=1S/C13H8O11S/c14-4-2-1-3-5(9(4)15)6(11(16)17)7(12(18)19)8(13(20)21)10(3)25(22,23)24/h1-2,14-15H,(H,16,17)(H,18,19)(H,20,21)(H,22,23,24)
InChIKeyWZEPNISXDVJHND-UHFFFAOYSA-N
MW372.26 g/mol
LogP0.59
Rot. Bonds4

About 7,8-dihydroxy-4-sulfonaphthalene-1,2,3-tricarboxylic acid

7,8-dihydroxy-4-sulfonaphthalene-1,2,3-tricarboxylic acid (PubChem CID 139792832) has the molecular formula C13H8O11S and a molecular weight of 372.26 g/mol. Its IUPAC name is 7,8-dihydroxy-4-sulfonaphthalene-1,2,3-tricarboxylic acid.

Molecular Properties

Compound Name7,8-dihydroxy-4-sulfonaphthalene-1,2,3-tricarboxylic acid
PubChem CID139792832
Molecular FormulaC13H8O11S
Molecular Weight372.26 g/mol
Exact Mass371.98
IUPAC Name7,8-dihydroxy-4-sulfonaphthalene-1,2,3-tricarboxylic acid
SMILESO=C(O)c1c(C(=O)O)c(C(=O)O)c2c(O)c(O)ccc2c1S(=O)(=O)O
InChIInChI=1S/C13H8O11S/c14-4-2-1-3-5(9(4)15)6(11(16)17)7(12(18)19)8(13(20)21)10(3)25(22,23)24/h1-2,14-15H,(H,16,17)(H,18,19)(H,20,21)(H,22,23,24)
InChIKeyWZEPNISXDVJHND-UHFFFAOYSA-N
XLogP0.59
TPSA206.73 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500372.26
LogP ≤ 50.59
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

5,6-dihydroxy-1,2-dihydrocyclobuta[a]naphthalene-3,4-dicarboxylic acid
CID 70211962
3,4-dihydroxy-5,6-disulfophthalic acid
CID 139792837
3,6-dihydroxybenzene-1,2-disulfonic acid
CID 14848534
3,4-dihydroxy-2-sulfooxybenzoic acid
CID 22146453
disodium;1,5-disulfonaphthalene-2,6-dicarboxylic acid;hydride
CID 173376670
pyrene-4,5,9,10-tetrasulfonic acid
CID 164519440
2,5-dihydroxynaphthalene-1,6-dicarboxylic acid
CID 53421925
3,4-dihydroxyphthalic acid;nickel
CID 156700318
1,3-dihydroxynaphthalene-2,6-disulfonic acid
CID 6365319
2,3-dihydroxy-6-(methylamino)benzenesulfonic acid
CID 130294131
2-hydroxynaphthalene-1-carboxylic acid;naphthalene-1-sulfonic acid
CID 175565769
2-hydroxynaphthalene-1,5-disulfonic acid
CID 19366260

Frequently Asked Questions

What is the IUPAC name of 7,8-dihydroxy-4-sulfonaphthalene-1,2,3-tricarboxylic acid?
The IUPAC name of 7,8-dihydroxy-4-sulfonaphthalene-1,2,3-tricarboxylic acid (CID 139792832) is 7,8-dihydroxy-4-sulfonaphthalene-1,2,3-tricarboxylic acid.
What is the SMILES notation for 7,8-dihydroxy-4-sulfonaphthalene-1,2,3-tricarboxylic acid?
The canonical SMILES for 7,8-dihydroxy-4-sulfonaphthalene-1,2,3-tricarboxylic acid is O=C(O)c1c(C(=O)O)c(C(=O)O)c2c(O)c(O)ccc2c1S(=O)(=O)O.
What is the InChIKey of 7,8-dihydroxy-4-sulfonaphthalene-1,2,3-tricarboxylic acid?
The InChIKey is WZEPNISXDVJHND-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8O11S/c14-4-2-1-3-5(9(4)15)6(11(16)17)7(12(18)19)8(13(20)21)10(3)25(22,23)24/h1-2,14-15H,(H,16,17)(H,18,19)(H,20,21)(H,22,23,24).
What are the key properties of 7,8-dihydroxy-4-sulfonaphthalene-1,2,3-tricarboxylic acid?
7,8-dihydroxy-4-sulfonaphthalene-1,2,3-tricarboxylic acid has a molecular weight of 372.26 g/mol, XLogP of 0.59, 4 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7,8-dihydroxy-4-sulfonaphthalene-1,2,3-tricarboxylic acid is sourced from PubChem (CID 139792832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).