(6E)-6-diazo-5-oxonaphthalene-1-sulfonic acid;phenyl-(2,3,4-trihydroxyphenyl)methanone

C23H16N2O8S — CID 165340088

IUPAC(6E)-6-diazo-5-oxonaphthalene-1-sulfonic acid;phenyl-(2,3,4-trihydroxyphenyl)methanone
SMILESO=C(c1ccccc1)c1ccc(O)c(O)c1O.[N-]=[N+]=C1C=Cc2c(cccc2S(=O)(=O)O)C1=O
InChIInChI=1S/C13H10O4.C10H6N2O4S/c14-10-7-6-9(12(16)13(10)17)11(15)8-4-2-1-3-5-8;11-12-8-5-4-6-7(10(8)13)2-1-3-9(6)17(14,15)16/h1-7,14,16-17H;1-5H,(H,14,15,16)
InChIKeyUSSYSRZPXRRPHJ-UHFFFAOYSA-N
MW480.45 g/mol
LogP2.85
Rot. Bonds3

About (6E)-6-diazo-5-oxonaphthalene-1-sulfonic acid;phenyl-(2,3,4-trihydroxyphenyl)methanone

(6E)-6-diazo-5-oxonaphthalene-1-sulfonic acid;phenyl-(2,3,4-trihydroxyphenyl)methanone (PubChem CID 165340088) has the molecular formula C23H16N2O8S and a molecular weight of 480.45 g/mol. Its IUPAC name is (6E)-6-diazo-5-oxonaphthalene-1-sulfonic acid;phenyl-(2,3,4-trihydroxyphenyl)methanone.

Molecular Properties

Compound Name(6E)-6-diazo-5-oxonaphthalene-1-sulfonic acid;phenyl-(2,3,4-trihydroxyphenyl)methanone
PubChem CID165340088
Molecular FormulaC23H16N2O8S
Molecular Weight480.45 g/mol
Exact Mass480.06
IUPAC Name(6E)-6-diazo-5-oxonaphthalene-1-sulfonic acid;phenyl-(2,3,4-trihydroxyphenyl)methanone
SMILESO=C(c1ccccc1)c1ccc(O)c(O)c1O.[N-]=[N+]=C1C=Cc2c(cccc2S(=O)(=O)O)C1=O
InChIInChI=1S/C13H10O4.C10H6N2O4S/c14-10-7-6-9(12(16)13(10)17)11(15)8-4-2-1-3-5-8;11-12-8-5-4-6-7(10(8)13)2-1-3-9(6)17(14,15)16/h1-7,14,16-17H;1-5H,(H,14,15,16)
InChIKeyUSSYSRZPXRRPHJ-UHFFFAOYSA-N
XLogP2.85
TPSA185.60 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.45
LogP ≤ 52.85
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'quinone_D(2)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Related Compounds

6-diazo-5-oxonaphthalene-1-sulfonic acid;4-[[2-hydroxy-5-methyl-3-[(2,3,4-trihydroxyphenyl)methyl]phenyl]methyl]benzene-1,2,3-triol
CID 170852716
5-tert-butylsulfonyl-2-diazonaphthalen-1-one
CID 158492631
[3-(2,3,4-trihydroxybenzoyl)phenyl] 7,8-diazido-5,6-dioxonaphthalene-1-sulfonate
CID 91162857
6-diazo-5-oxonaphthalene-1-sulfonyl chloride;(6-diazo-5-oxonaphthalen-1-yl)sulfonyl prop-2-enoate;prop-2-enoic acid
CID 159472943
[4-(1-phenylcyclopentyl)phenyl] 6-diazo-5-oxonaphthalene-1-sulfonate
CID 173098310
(2,3-dihydroxyphenyl)-phenylmethanone;4-(4-hydroxy-3,5-dimethylphenyl)sulfonyl-2,6-dimethylphenol
CID 68741991
3-benzoyl-4,5-dihydroxybenzenesulfonic acid
CID 174382159
(3-amino-2,4-dihydroxyphenyl)-phenylmethanone;hydrochloride
CID 70538828
[2,3-dihydroxy-4-(hydroxymethyl)phenyl]-phenylmethanone
CID 70472196
cyclohexa-3,5-diene-1,2-dione;(4-hydroxyphenyl)-(2,3,4-trihydroxyphenyl)methanone
CID 158711705
(3,4-dihydroxy-2-nitrosophenyl)-phenylmethanone
CID 166883614
6-azido-5-oxo-6H-naphthalene-1-sulfonic acid
CID 101039421

Frequently Asked Questions

What is the IUPAC name of (6E)-6-diazo-5-oxonaphthalene-1-sulfonic acid;phenyl-(2,3,4-trihydroxyphenyl)methanone?
The IUPAC name of (6E)-6-diazo-5-oxonaphthalene-1-sulfonic acid;phenyl-(2,3,4-trihydroxyphenyl)methanone (CID 165340088) is (6E)-6-diazo-5-oxonaphthalene-1-sulfonic acid;phenyl-(2,3,4-trihydroxyphenyl)methanone.
What is the SMILES notation for (6E)-6-diazo-5-oxonaphthalene-1-sulfonic acid;phenyl-(2,3,4-trihydroxyphenyl)methanone?
The canonical SMILES for (6E)-6-diazo-5-oxonaphthalene-1-sulfonic acid;phenyl-(2,3,4-trihydroxyphenyl)methanone is O=C(c1ccccc1)c1ccc(O)c(O)c1O.[N-]=[N+]=C1C=Cc2c(cccc2S(=O)(=O)O)C1=O.
What is the InChIKey of (6E)-6-diazo-5-oxonaphthalene-1-sulfonic acid;phenyl-(2,3,4-trihydroxyphenyl)methanone?
The InChIKey is USSYSRZPXRRPHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10O4.C10H6N2O4S/c14-10-7-6-9(12(16)13(10)17)11(15)8-4-2-1-3-5-8;11-12-8-5-4-6-7(10(8)13)2-1-3-9(6)17(14,15)16/h1-7,14,16-17H;1-5H,(H,14,15,16).
What are the key properties of (6E)-6-diazo-5-oxonaphthalene-1-sulfonic acid;phenyl-(2,3,4-trihydroxyphenyl)methanone?
(6E)-6-diazo-5-oxonaphthalene-1-sulfonic acid;phenyl-(2,3,4-trihydroxyphenyl)methanone has a molecular weight of 480.45 g/mol, XLogP of 2.85, 3 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (6E)-6-diazo-5-oxonaphthalene-1-sulfonic acid;phenyl-(2,3,4-trihydroxyphenyl)methanone is sourced from PubChem (CID 165340088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).