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

C23H12N6O10S — CID 91445605

IUPAC[3-hydroxy-2-(2,3,4-trihydroxybenzoyl)phenyl] 2,8-diazido-3,4-dioxonaphthalene-1-sulfonate
SMILES[N-]=[N+]=NC1=C(S(=O)(=O)Oc2cccc(O)c2C(=O)c2ccc(O)c(O)c2O)c2c(N=[N+]=[N-])cccc2C(=O)C1=O
InChIInChI=1S/C23H12N6O10S/c24-28-26-11-4-1-3-9-15(11)23(17(27-29-25)22(36)19(9)33)40(37,38)39-14-6-2-5-12(30)16(14)18(32)10-7-8-13(31)21(35)20(10)34/h1-8,30-31,34-35H
InChIKeyLFYJAVPVRVXOLP-UHFFFAOYSA-N
MW564.45 g/mol
LogP3.83
Rot. Bonds7

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

[3-hydroxy-2-(2,3,4-trihydroxybenzoyl)phenyl] 2,8-diazido-3,4-dioxonaphthalene-1-sulfonate (PubChem CID 91445605) has the molecular formula C23H12N6O10S and a molecular weight of 564.45 g/mol. Its IUPAC name is [3-hydroxy-2-(2,3,4-trihydroxybenzoyl)phenyl] 2,8-diazido-3,4-dioxonaphthalene-1-sulfonate.

Molecular Properties

Compound Name[3-hydroxy-2-(2,3,4-trihydroxybenzoyl)phenyl] 2,8-diazido-3,4-dioxonaphthalene-1-sulfonate
PubChem CID91445605
Molecular FormulaC23H12N6O10S
Molecular Weight564.45 g/mol
Exact Mass564.03
IUPAC Name[3-hydroxy-2-(2,3,4-trihydroxybenzoyl)phenyl] 2,8-diazido-3,4-dioxonaphthalene-1-sulfonate
SMILES[N-]=[N+]=NC1=C(S(=O)(=O)Oc2cccc(O)c2C(=O)c2ccc(O)c(O)c2O)c2c(N=[N+]=[N-])cccc2C(=O)C1=O
InChIInChI=1S/C23H12N6O10S/c24-28-26-11-4-1-3-9-15(11)23(17(27-29-25)22(36)19(9)33)40(37,38)39-14-6-2-5-12(30)16(14)18(32)10-7-8-13(31)21(35)20(10)34/h1-8,30-31,34-35H
InChIKeyLFYJAVPVRVXOLP-UHFFFAOYSA-N
XLogP3.83
TPSA273.02 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.45
LogP ≤ 53.83
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

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-(2,3,4-trihydroxybenzoyl)phenyl] 7,8-diazido-5,6-dioxonaphthalene-1-sulfonate
CID 91162857
[6',7,7'-tris[(2,8-diazido-3,4-dioxonaphthalen-1-yl)sulfonyloxy]-4,4,4',4'-tetramethyl-2,2'-spirobi[3H-chromene]-6-yl] 2,8-diazido-3,4-dioxonaphthalene-1-sulfonate
CID 88636750
3-(7,8-diazido-5,6-dioxonaphthalen-1-yl)sulfonyloxy-5-hydroxybenzoic acid
CID 54003630
(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
[2,3-dihydroxy-6-(4-hydroxybenzoyl)phenyl] 5,6-diazidonaphthalene-1-sulfonate
CID 175414517
(6E)-6-diazo-5-oxonaphthalene-1-sulfonic acid;phenyl-(2,3,4-trihydroxyphenyl)methanone
CID 165340088
(2,3-diazido-4,5,6-trihydroxyphenyl)-phenylmethanone
CID 150802254
(2,3-dihydroxy-4-methoxyphenyl)-(2,3,4-trihydroxyphenyl)methanone
CID 19910328
(8-hydroxy-9,10-dioxoanthracen-1-yl) hydrogen sulfate
CID 54412600
(2,3-diazido-4,5,6-trihydroxyphenyl)-phenylmethanone;naphthalene-1,2-dione
CID 174502620
1-azido-2-(2-azidophenyl)sulfonylbenzene
CID 86105222
(2-chlorophenyl)-(2,3,4-trihydroxyphenyl)methanone
CID 139940641

Frequently Asked Questions

What is the IUPAC name of [3-hydroxy-2-(2,3,4-trihydroxybenzoyl)phenyl] 2,8-diazido-3,4-dioxonaphthalene-1-sulfonate?
The IUPAC name of [3-hydroxy-2-(2,3,4-trihydroxybenzoyl)phenyl] 2,8-diazido-3,4-dioxonaphthalene-1-sulfonate (CID 91445605) is [3-hydroxy-2-(2,3,4-trihydroxybenzoyl)phenyl] 2,8-diazido-3,4-dioxonaphthalene-1-sulfonate.
What is the SMILES notation for [3-hydroxy-2-(2,3,4-trihydroxybenzoyl)phenyl] 2,8-diazido-3,4-dioxonaphthalene-1-sulfonate?
The canonical SMILES for [3-hydroxy-2-(2,3,4-trihydroxybenzoyl)phenyl] 2,8-diazido-3,4-dioxonaphthalene-1-sulfonate is [N-]=[N+]=NC1=C(S(=O)(=O)Oc2cccc(O)c2C(=O)c2ccc(O)c(O)c2O)c2c(N=[N+]=[N-])cccc2C(=O)C1=O.
What is the InChIKey of [3-hydroxy-2-(2,3,4-trihydroxybenzoyl)phenyl] 2,8-diazido-3,4-dioxonaphthalene-1-sulfonate?
The InChIKey is LFYJAVPVRVXOLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H12N6O10S/c24-28-26-11-4-1-3-9-15(11)23(17(27-29-25)22(36)19(9)33)40(37,38)39-14-6-2-5-12(30)16(14)18(32)10-7-8-13(31)21(35)20(10)34/h1-8,30-31,34-35H.
What are the key properties of [3-hydroxy-2-(2,3,4-trihydroxybenzoyl)phenyl] 2,8-diazido-3,4-dioxonaphthalene-1-sulfonate?
[3-hydroxy-2-(2,3,4-trihydroxybenzoyl)phenyl] 2,8-diazido-3,4-dioxonaphthalene-1-sulfonate has a molecular weight of 564.45 g/mol, XLogP of 3.83, 7 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [3-hydroxy-2-(2,3,4-trihydroxybenzoyl)phenyl] 2,8-diazido-3,4-dioxonaphthalene-1-sulfonate is sourced from PubChem (CID 91445605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).