4,5-dihydroxy-7-(3-hydroxy-7-sulfonaphthalen-2-yl)oxysulfonylnaphthalene-2-sulfonic acid

C20H14O12S3 — CID 91605554

IUPAC4,5-dihydroxy-7-(3-hydroxy-7-sulfonaphthalen-2-yl)oxysulfonylnaphthalene-2-sulfonic acid
SMILESO=S(=O)(O)c1ccc2cc(O)c(OS(=O)(=O)c3cc(O)c4c(O)cc(S(=O)(=O)O)cc4c3)cc2c1
InChIInChI=1S/C20H14O12S3/c21-16-6-10-1-2-13(33(24,25)26)3-11(10)7-19(16)32-35(30,31)15-5-12-4-14(34(27,28)29)8-17(22)20(12)18(23)9-15/h1-9,21-23H,(H,24,25,26)(H,27,28,29)
InChIKeyAEKKNUWDFOUVKG-UHFFFAOYSA-N
MW542.52 g/mol
LogP2.37
Rot. Bonds5

About 4,5-dihydroxy-7-(3-hydroxy-7-sulfonaphthalen-2-yl)oxysulfonylnaphthalene-2-sulfonic acid

4,5-dihydroxy-7-(3-hydroxy-7-sulfonaphthalen-2-yl)oxysulfonylnaphthalene-2-sulfonic acid (PubChem CID 91605554) has the molecular formula C20H14O12S3 and a molecular weight of 542.52 g/mol. Its IUPAC name is 4,5-dihydroxy-7-(3-hydroxy-7-sulfonaphthalen-2-yl)oxysulfonylnaphthalene-2-sulfonic acid.

Molecular Properties

Compound Name4,5-dihydroxy-7-(3-hydroxy-7-sulfonaphthalen-2-yl)oxysulfonylnaphthalene-2-sulfonic acid
PubChem CID91605554
Molecular FormulaC20H14O12S3
Molecular Weight542.52 g/mol
Exact Mass541.96
IUPAC Name4,5-dihydroxy-7-(3-hydroxy-7-sulfonaphthalen-2-yl)oxysulfonylnaphthalene-2-sulfonic acid
SMILESO=S(=O)(O)c1ccc2cc(O)c(OS(=O)(=O)c3cc(O)c4c(O)cc(S(=O)(=O)O)cc4c3)cc2c1
InChIInChI=1S/C20H14O12S3/c21-16-6-10-1-2-13(33(24,25)26)3-11(10)7-19(16)32-35(30,31)15-5-12-4-14(34(27,28)29)8-17(22)20(12)18(23)9-15/h1-9,21-23H,(H,24,25,26)(H,27,28,29)
InChIKeyAEKKNUWDFOUVKG-UHFFFAOYSA-N
XLogP2.37
TPSA212.80 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500542.52
LogP ≤ 52.37
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

Chromotropic acid sodium salt
CID 88518702
6,7-dihydroxyanthracene-2-sulfonic acid
CID 141399641
disodium;4,5-dihydroxynaphthalene-2,7-disulfonic acid;hydride
CID 173012475
4,5,7-trihydroxynaphthalene-2-sulfonic acid
CID 82254474
disodium;hydride;3-hydroxynaphthalene-2,6-disulfonic acid
CID 174552930
6-(4-methylphenyl)sulfonyloxynaphthalene-2-sulfonic acid
CID 22352895
naphthalene-2,3,6-trisulfonic acid
CID 42609669
tetracene-2-sulfonic acid
CID 21483873
CID 87126465
CID 87126465
6-hydroxynaphthalene-2-sulfonic acid;nickel
CID 175470147
4-[5-(5-hydroxynaphthalen-1-yl)sulfonyloxy-7-sulfonaphthalen-2-yl]sulfonyloxynaphthalene-2,6-disulfonic acid
CID 88760637
naphthalene-2-sulfonic acid
CID 8420

Frequently Asked Questions

What is the IUPAC name of 4,5-dihydroxy-7-(3-hydroxy-7-sulfonaphthalen-2-yl)oxysulfonylnaphthalene-2-sulfonic acid?
The IUPAC name of 4,5-dihydroxy-7-(3-hydroxy-7-sulfonaphthalen-2-yl)oxysulfonylnaphthalene-2-sulfonic acid (CID 91605554) is 4,5-dihydroxy-7-(3-hydroxy-7-sulfonaphthalen-2-yl)oxysulfonylnaphthalene-2-sulfonic acid.
What is the SMILES notation for 4,5-dihydroxy-7-(3-hydroxy-7-sulfonaphthalen-2-yl)oxysulfonylnaphthalene-2-sulfonic acid?
The canonical SMILES for 4,5-dihydroxy-7-(3-hydroxy-7-sulfonaphthalen-2-yl)oxysulfonylnaphthalene-2-sulfonic acid is O=S(=O)(O)c1ccc2cc(O)c(OS(=O)(=O)c3cc(O)c4c(O)cc(S(=O)(=O)O)cc4c3)cc2c1.
What is the InChIKey of 4,5-dihydroxy-7-(3-hydroxy-7-sulfonaphthalen-2-yl)oxysulfonylnaphthalene-2-sulfonic acid?
The InChIKey is AEKKNUWDFOUVKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14O12S3/c21-16-6-10-1-2-13(33(24,25)26)3-11(10)7-19(16)32-35(30,31)15-5-12-4-14(34(27,28)29)8-17(22)20(12)18(23)9-15/h1-9,21-23H,(H,24,25,26)(H,27,28,29).
What are the key properties of 4,5-dihydroxy-7-(3-hydroxy-7-sulfonaphthalen-2-yl)oxysulfonylnaphthalene-2-sulfonic acid?
4,5-dihydroxy-7-(3-hydroxy-7-sulfonaphthalen-2-yl)oxysulfonylnaphthalene-2-sulfonic acid has a molecular weight of 542.52 g/mol, XLogP of 2.37, 5 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-dihydroxy-7-(3-hydroxy-7-sulfonaphthalen-2-yl)oxysulfonylnaphthalene-2-sulfonic acid is sourced from PubChem (CID 91605554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).