3,4-dihydroxynaphthalene-1-sulfonic acid;3-hydroxy-7-sulfonaphthalene-2-carboxylic acid

C21H16O11S2 — CID 158970507

IUPAC3,4-dihydroxynaphthalene-1-sulfonic acid;3-hydroxy-7-sulfonaphthalene-2-carboxylic acid
SMILESO=C(O)c1cc2cc(S(=O)(=O)O)ccc2cc1O.O=S(=O)(O)c1cc(O)c(O)c2ccccc12
InChIInChI=1S/C11H8O6S.C10H8O5S/c12-10-5-6-1-2-8(18(15,16)17)3-7(6)4-9(10)11(13)14;11-8-5-9(16(13,14)15)6-3-1-2-4-7(6)10(8)12/h1-5,12H,(H,13,14)(H,15,16,17);1-5,11-12H,(H,13,14,15)
InChIKeyJNTGPMGYFCZPGS-UHFFFAOYSA-N
MW508.48 g/mol
LogP2.99
Rot. Bonds3

About 3,4-dihydroxynaphthalene-1-sulfonic acid;3-hydroxy-7-sulfonaphthalene-2-carboxylic acid

3,4-dihydroxynaphthalene-1-sulfonic acid;3-hydroxy-7-sulfonaphthalene-2-carboxylic acid (PubChem CID 158970507) has the molecular formula C21H16O11S2 and a molecular weight of 508.48 g/mol. Its IUPAC name is 3,4-dihydroxynaphthalene-1-sulfonic acid;3-hydroxy-7-sulfonaphthalene-2-carboxylic acid.

Molecular Properties

Compound Name3,4-dihydroxynaphthalene-1-sulfonic acid;3-hydroxy-7-sulfonaphthalene-2-carboxylic acid
PubChem CID158970507
Molecular FormulaC21H16O11S2
Molecular Weight508.48 g/mol
Exact Mass508.01
IUPAC Name3,4-dihydroxynaphthalene-1-sulfonic acid;3-hydroxy-7-sulfonaphthalene-2-carboxylic acid
SMILESO=C(O)c1cc2cc(S(=O)(=O)O)ccc2cc1O.O=S(=O)(O)c1cc(O)c(O)c2ccccc12
InChIInChI=1S/C11H8O6S.C10H8O5S/c12-10-5-6-1-2-8(18(15,16)17)3-7(6)4-9(10)11(13)14;11-8-5-9(16(13,14)15)6-3-1-2-4-7(6)10(8)12/h1-5,12H,(H,13,14)(H,15,16,17);1-5,11-12H,(H,13,14,15)
InChIKeyJNTGPMGYFCZPGS-UHFFFAOYSA-N
XLogP2.99
TPSA206.73 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.48
LogP ≤ 52.99
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

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

2-Naphthalenecarboxylic acid, 3-hydroxy-7-sulfo-
CID 220302
3-Hydroxy-5-sulpho-2-naphthoic acid
CID 66585
3,9-Dihydroxy-4,10-dioxoperylene-1,6,7,12-tetrasulfonic acid
CID 15933455
2-Naphthalenecarboxylic acid, 1-hydroxy-4,7-disulfo-
CID 5250962
3-Hydroxy-5,7-disulfonaphthalene-2-carboxylic acid
CID 23422563
ST51040292
CID 5250118
6-Hydroxy-8-(2-methylprop-2-enoyl)pyrene-1,3-disulfonic acid
CID 11775186
1-Hydroxy-7-sulfonaphthalene-2-carboxylic acid
CID 21679923
1,7-Dihydroxy-4-sulfo-2-naphthoic acid
CID 21679925
3,5-Dihydroxy-7-sulfo-2-naphthoic acid
CID 21679928
Sodium 7-carboxy-6-hydroxynaphthalene-2-sulfonate
CID 23692909
Sodium 3-hydroxy-7-sulfonaphthalene-2-carboxylate
CID 140121652

Frequently Asked Questions

What is the IUPAC name of 3,4-dihydroxynaphthalene-1-sulfonic acid;3-hydroxy-7-sulfonaphthalene-2-carboxylic acid?
The IUPAC name of 3,4-dihydroxynaphthalene-1-sulfonic acid;3-hydroxy-7-sulfonaphthalene-2-carboxylic acid (CID 158970507) is 3,4-dihydroxynaphthalene-1-sulfonic acid;3-hydroxy-7-sulfonaphthalene-2-carboxylic acid.
What is the SMILES notation for 3,4-dihydroxynaphthalene-1-sulfonic acid;3-hydroxy-7-sulfonaphthalene-2-carboxylic acid?
The canonical SMILES for 3,4-dihydroxynaphthalene-1-sulfonic acid;3-hydroxy-7-sulfonaphthalene-2-carboxylic acid is O=C(O)c1cc2cc(S(=O)(=O)O)ccc2cc1O.O=S(=O)(O)c1cc(O)c(O)c2ccccc12.
What is the InChIKey of 3,4-dihydroxynaphthalene-1-sulfonic acid;3-hydroxy-7-sulfonaphthalene-2-carboxylic acid?
The InChIKey is JNTGPMGYFCZPGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8O6S.C10H8O5S/c12-10-5-6-1-2-8(18(15,16)17)3-7(6)4-9(10)11(13)14;11-8-5-9(16(13,14)15)6-3-1-2-4-7(6)10(8)12/h1-5,12H,(H,13,14)(H,15,16,17);1-5,11-12H,(H,13,14,15).
What are the key properties of 3,4-dihydroxynaphthalene-1-sulfonic acid;3-hydroxy-7-sulfonaphthalene-2-carboxylic acid?
3,4-dihydroxynaphthalene-1-sulfonic acid;3-hydroxy-7-sulfonaphthalene-2-carboxylic acid has a molecular weight of 508.48 g/mol, XLogP of 2.99, 3 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dihydroxynaphthalene-1-sulfonic acid;3-hydroxy-7-sulfonaphthalene-2-carboxylic acid is sourced from PubChem (CID 158970507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).