[3-(2,3,4-trihydroxybenzoyl)phenyl] 7,8-diazido-5,6-dioxonaphthalene-1-sulfonate

C23H12N6O9S — CID 91162857

IUPAC[3-(2,3,4-trihydroxybenzoyl)phenyl] 7,8-diazido-5,6-dioxonaphthalene-1-sulfonate
SMILES[N-]=[N+]=NC1=C(N=[N+]=[N-])c2c(cccc2S(=O)(=O)Oc2cccc(C(=O)c3ccc(O)c(O)c3O)c2)C(=O)C1=O
InChIInChI=1S/C23H12N6O9S/c24-28-26-17-16-12(20(32)23(35)18(17)27-29-25)5-2-6-15(16)39(36,37)38-11-4-1-3-10(9-11)19(31)13-7-8-14(30)22(34)21(13)33/h1-9,30,33-34H
InChIKeyWDKIRCWRWHTFSC-UHFFFAOYSA-N
MW548.45 g/mol
LogP3.86
Rot. Bonds7

About [3-(2,3,4-trihydroxybenzoyl)phenyl] 7,8-diazido-5,6-dioxonaphthalene-1-sulfonate

[3-(2,3,4-trihydroxybenzoyl)phenyl] 7,8-diazido-5,6-dioxonaphthalene-1-sulfonate (PubChem CID 91162857) has the molecular formula C23H12N6O9S and a molecular weight of 548.45 g/mol. Its IUPAC name is [3-(2,3,4-trihydroxybenzoyl)phenyl] 7,8-diazido-5,6-dioxonaphthalene-1-sulfonate.

Molecular Properties

Compound Name[3-(2,3,4-trihydroxybenzoyl)phenyl] 7,8-diazido-5,6-dioxonaphthalene-1-sulfonate
PubChem CID91162857
Molecular FormulaC23H12N6O9S
Molecular Weight548.45 g/mol
Exact Mass548.04
IUPAC Name[3-(2,3,4-trihydroxybenzoyl)phenyl] 7,8-diazido-5,6-dioxonaphthalene-1-sulfonate
SMILES[N-]=[N+]=NC1=C(N=[N+]=[N-])c2c(cccc2S(=O)(=O)Oc2cccc(C(=O)c3ccc(O)c(O)c3O)c2)C(=O)C1=O
InChIInChI=1S/C23H12N6O9S/c24-28-26-17-16-12(20(32)23(35)18(17)27-29-25)5-2-6-15(16)39(36,37)38-11-4-1-3-10(9-11)19(31)13-7-8-14(30)22(34)21(13)33/h1-9,30,33-34H
InChIKeyWDKIRCWRWHTFSC-UHFFFAOYSA-N
XLogP3.86
TPSA252.79 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.45
LogP ≤ 53.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

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': 'Azido_group', 'substructure': 'N/A'}

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Related Compounds

3-(7,8-diazido-5,6-dioxonaphthalen-1-yl)sulfonyloxy-5-hydroxybenzoic acid
CID 54003630
[3-hydroxy-2-(2,3,4-trihydroxybenzoyl)phenyl] 2,8-diazido-3,4-dioxonaphthalene-1-sulfonate
CID 91445605
(6E)-6-diazo-5-oxonaphthalene-1-sulfonic acid;phenyl-(2,3,4-trihydroxyphenyl)methanone
CID 165340088
[2,3-dihydroxy-6-(4-hydroxybenzoyl)phenyl] 5,6-diazidonaphthalene-1-sulfonate
CID 175414517
(3-ethoxy-4-hydroxyphenyl)-(2,3,4-trihydroxyphenyl)methanone
CID 122601329
(2,3-dihydroxyphenyl)-(3,4,5-trihydroxyphenyl)methanone
CID 14094133
[3-(2,5-dichlorobenzoyl)phenyl] 2,2-dimethylpropane-1-sulfonate
CID 87143319
5-[4-[4-(6-diazonio-5-hydroxynaphthalen-1-yl)sulfonyloxybenzoyl]phenoxy]sulfonyl-1-hydroxynaphthalene-2-diazonium
CID 14670443
[3-[[3-(2-phenylphenyl)sulfonyloxyphenyl]carbamoylamino]phenyl] 2-phenylbenzenesulfonate
CID 142536543
(2,3-dihydroxyphenyl)-phenylmethanone;4-(4-hydroxy-3,5-dimethylphenyl)sulfonyl-2,6-dimethylphenol
CID 68741991
(2,3-dihydroxyphenyl)-(2,3,4,5,6-pentahydroxyphenyl)methanone;(2,6-dihydroxyphenyl)-(2,3,4,5,6-pentahydroxyphenyl)methanone;(2,3,4,6-tetrahydroxyphenyl)-(2,3,4-trihydroxyphenyl)methanone;(2,3,4,6-tetrahydroxyphenyl)-(2,3,6-trihydroxyphenyl)methanone;(2,3,5,6-tetrahydroxyphenyl)-(2,3,4-trihydroxyphenyl)methanone;(2,3,5,6-tetrahydroxyphenyl)-(2,3,6-trihydroxyphenyl)methanone
CID 161375708
1-hydroxy-5-[4-[2,3,4-tris[(6-diazonio-5-hydroxynaphthalen-1-yl)sulfonyloxy]benzoyl]phenoxy]sulfonylnaphthalene-2-diazonium
CID 25079880

Frequently Asked Questions

What is the IUPAC name of [3-(2,3,4-trihydroxybenzoyl)phenyl] 7,8-diazido-5,6-dioxonaphthalene-1-sulfonate?
The IUPAC name of [3-(2,3,4-trihydroxybenzoyl)phenyl] 7,8-diazido-5,6-dioxonaphthalene-1-sulfonate (CID 91162857) is [3-(2,3,4-trihydroxybenzoyl)phenyl] 7,8-diazido-5,6-dioxonaphthalene-1-sulfonate.
What is the SMILES notation for [3-(2,3,4-trihydroxybenzoyl)phenyl] 7,8-diazido-5,6-dioxonaphthalene-1-sulfonate?
The canonical SMILES for [3-(2,3,4-trihydroxybenzoyl)phenyl] 7,8-diazido-5,6-dioxonaphthalene-1-sulfonate is [N-]=[N+]=NC1=C(N=[N+]=[N-])c2c(cccc2S(=O)(=O)Oc2cccc(C(=O)c3ccc(O)c(O)c3O)c2)C(=O)C1=O.
What is the InChIKey of [3-(2,3,4-trihydroxybenzoyl)phenyl] 7,8-diazido-5,6-dioxonaphthalene-1-sulfonate?
The InChIKey is WDKIRCWRWHTFSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H12N6O9S/c24-28-26-17-16-12(20(32)23(35)18(17)27-29-25)5-2-6-15(16)39(36,37)38-11-4-1-3-10(9-11)19(31)13-7-8-14(30)22(34)21(13)33/h1-9,30,33-34H.
What are the key properties of [3-(2,3,4-trihydroxybenzoyl)phenyl] 7,8-diazido-5,6-dioxonaphthalene-1-sulfonate?
[3-(2,3,4-trihydroxybenzoyl)phenyl] 7,8-diazido-5,6-dioxonaphthalene-1-sulfonate has a molecular weight of 548.45 g/mol, XLogP of 3.86, 7 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(2,3,4-trihydroxybenzoyl)phenyl] 7,8-diazido-5,6-dioxonaphthalene-1-sulfonate is sourced from PubChem (CID 91162857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).