3-diazo-1,4-dioxonaphthalene-2-sulfonic acid;phenol

C22H18N2O7S — CID 87484129

IUPAC3-diazo-1,4-dioxonaphthalene-2-sulfonic acid;phenol
SMILESOc1ccccc1.Oc1ccccc1.[N-]=[N+]=C1C(=O)c2ccccc2C(=O)C1S(=O)(=O)O
InChIInChI=1S/C10H6N2O5S.2C6H6O/c11-12-7-8(13)5-3-1-2-4-6(5)9(14)10(7)18(15,16)17;2*7-6-4-2-1-3-5-6/h1-4,10H,(H,15,16,17);2*1-5,7H
InChIKeyMGJCBSMTPHPSPL-UHFFFAOYSA-N
MW454.46 g/mol
LogP2.78
Rot. Bonds1

About 3-diazo-1,4-dioxonaphthalene-2-sulfonic acid;phenol

3-diazo-1,4-dioxonaphthalene-2-sulfonic acid;phenol (PubChem CID 87484129) has the molecular formula C22H18N2O7S and a molecular weight of 454.46 g/mol. Its IUPAC name is 3-diazo-1,4-dioxonaphthalene-2-sulfonic acid;phenol.

Molecular Properties

Compound Name3-diazo-1,4-dioxonaphthalene-2-sulfonic acid;phenol
PubChem CID87484129
Molecular FormulaC22H18N2O7S
Molecular Weight454.46 g/mol
Exact Mass454.08
IUPAC Name3-diazo-1,4-dioxonaphthalene-2-sulfonic acid;phenol
SMILESOc1ccccc1.Oc1ccccc1.[N-]=[N+]=C1C(=O)c2ccccc2C(=O)C1S(=O)(=O)O
InChIInChI=1S/C10H6N2O5S.2C6H6O/c11-12-7-8(13)5-3-1-2-4-6(5)9(14)10(7)18(15,16)17;2*7-6-4-2-1-3-5-6/h1-4,10H,(H,15,16,17);2*1-5,7H
InChIKeyMGJCBSMTPHPSPL-UHFFFAOYSA-N
XLogP2.78
TPSA165.37 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.46
LogP ≤ 52.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'keto_keto_gamma(5)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

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phenol azide
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molecular oxygen;phenol
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formonitrile;phenol;sulfuric acid
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2-fluoro-4-oxo-3H-quinoline-3-sulfonic acid;hydrochloride
CID 174951735
CID 11441475
CID 11441475
CID 67581048
CID 67581048
sodium;anthracene-9,10-dione;hydride;sulfuric acid
CID 173166702
methyl hydrogen sulfate;phenol
CID 174688864
2-hydroxyanthracene-9,10-dione
CID 11796

Frequently Asked Questions

What is the IUPAC name of 3-diazo-1,4-dioxonaphthalene-2-sulfonic acid;phenol?
The IUPAC name of 3-diazo-1,4-dioxonaphthalene-2-sulfonic acid;phenol (CID 87484129) is 3-diazo-1,4-dioxonaphthalene-2-sulfonic acid;phenol.
What is the SMILES notation for 3-diazo-1,4-dioxonaphthalene-2-sulfonic acid;phenol?
The canonical SMILES for 3-diazo-1,4-dioxonaphthalene-2-sulfonic acid;phenol is Oc1ccccc1.Oc1ccccc1.[N-]=[N+]=C1C(=O)c2ccccc2C(=O)C1S(=O)(=O)O.
What is the InChIKey of 3-diazo-1,4-dioxonaphthalene-2-sulfonic acid;phenol?
The InChIKey is MGJCBSMTPHPSPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H6N2O5S.2C6H6O/c11-12-7-8(13)5-3-1-2-4-6(5)9(14)10(7)18(15,16)17;2*7-6-4-2-1-3-5-6/h1-4,10H,(H,15,16,17);2*1-5,7H.
What are the key properties of 3-diazo-1,4-dioxonaphthalene-2-sulfonic acid;phenol?
3-diazo-1,4-dioxonaphthalene-2-sulfonic acid;phenol has a molecular weight of 454.46 g/mol, XLogP of 2.78, 1 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-diazo-1,4-dioxonaphthalene-2-sulfonic acid;phenol is sourced from PubChem (CID 87484129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).