3-(7,8-diazido-5,6-dioxonaphthalen-1-yl)sulfonyloxy-5-hydroxybenzoic acid

C17H8N6O8S — CID 54003630

IUPAC3-(7,8-diazido-5,6-dioxonaphthalen-1-yl)sulfonyloxy-5-hydroxybenzoic acid
SMILES[N-]=[N+]=NC1=C(N=[N+]=[N-])c2c(cccc2S(=O)(=O)Oc2cc(O)cc(C(=O)O)c2)C(=O)C1=O
InChIInChI=1S/C17H8N6O8S/c18-22-20-13-12-10(15(25)16(26)14(13)21-23-19)2-1-3-11(12)32(29,30)31-9-5-7(17(27)28)4-8(24)6-9/h1-6,24H,(H,27,28)
InChIKeyKNIKWLWTMHCTTG-UHFFFAOYSA-N
MW456.35 g/mol
LogP2.91
Rot. Bonds6

About 3-(7,8-diazido-5,6-dioxonaphthalen-1-yl)sulfonyloxy-5-hydroxybenzoic acid

3-(7,8-diazido-5,6-dioxonaphthalen-1-yl)sulfonyloxy-5-hydroxybenzoic acid (PubChem CID 54003630) has the molecular formula C17H8N6O8S and a molecular weight of 456.35 g/mol. Its IUPAC name is 3-(7,8-diazido-5,6-dioxonaphthalen-1-yl)sulfonyloxy-5-hydroxybenzoic acid.

Molecular Properties

Compound Name3-(7,8-diazido-5,6-dioxonaphthalen-1-yl)sulfonyloxy-5-hydroxybenzoic acid
PubChem CID54003630
Molecular FormulaC17H8N6O8S
Molecular Weight456.35 g/mol
Exact Mass456.01
IUPAC Name3-(7,8-diazido-5,6-dioxonaphthalen-1-yl)sulfonyloxy-5-hydroxybenzoic acid
SMILES[N-]=[N+]=NC1=C(N=[N+]=[N-])c2c(cccc2S(=O)(=O)Oc2cc(O)cc(C(=O)O)c2)C(=O)C1=O
InChIInChI=1S/C17H8N6O8S/c18-22-20-13-12-10(15(25)16(26)14(13)21-23-19)2-1-3-11(12)32(29,30)31-9-5-7(17(27)28)4-8(24)6-9/h1-6,24H,(H,27,28)
InChIKeyKNIKWLWTMHCTTG-UHFFFAOYSA-N
XLogP2.91
TPSA232.56 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.35
LogP ≤ 52.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'quinone_D(2)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_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
[3-hydroxy-2-(2,3,4-trihydroxybenzoyl)phenyl] 2,8-diazido-3,4-dioxonaphthalene-1-sulfonate
CID 91445605
7,8-diazido-5,6-dioxo-2,3-diphenylnaphthalene-1-sulfonic acid
CID 91098572
[2,3-dihydroxy-6-(4-hydroxybenzoyl)phenyl] 5,6-diazidonaphthalene-1-sulfonate
CID 175414517
4,5-dihydroxy-9,10-dioxoanthracene-2-carboxylic acid
CID 159899695
3-hydroxy-5-(3-hydroxynaphthalene-2-carbonyl)oxybenzoic acid
CID 68737174
9,10-dioxo-4,5-disulfooxyanthracene-2-carboxylic acid
CID 71752060
3-hydroxy-5-(4-methylsulfonylphenoxy)benzoic acid
CID 23093006
magnesium 4,5-dihydroxy-9,10-dioxoanthracene-2-carboxylic acid
CID 42646237
3,5-dihydroxybenzoic acid
CID 66745884
3-[2-[2-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]benzoic acid
CID 70934822
3-azido-5-formyloxybenzoic acid
CID 118214775

Frequently Asked Questions

What is the IUPAC name of 3-(7,8-diazido-5,6-dioxonaphthalen-1-yl)sulfonyloxy-5-hydroxybenzoic acid?
The IUPAC name of 3-(7,8-diazido-5,6-dioxonaphthalen-1-yl)sulfonyloxy-5-hydroxybenzoic acid (CID 54003630) is 3-(7,8-diazido-5,6-dioxonaphthalen-1-yl)sulfonyloxy-5-hydroxybenzoic acid.
What is the SMILES notation for 3-(7,8-diazido-5,6-dioxonaphthalen-1-yl)sulfonyloxy-5-hydroxybenzoic acid?
The canonical SMILES for 3-(7,8-diazido-5,6-dioxonaphthalen-1-yl)sulfonyloxy-5-hydroxybenzoic acid is [N-]=[N+]=NC1=C(N=[N+]=[N-])c2c(cccc2S(=O)(=O)Oc2cc(O)cc(C(=O)O)c2)C(=O)C1=O.
What is the InChIKey of 3-(7,8-diazido-5,6-dioxonaphthalen-1-yl)sulfonyloxy-5-hydroxybenzoic acid?
The InChIKey is KNIKWLWTMHCTTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H8N6O8S/c18-22-20-13-12-10(15(25)16(26)14(13)21-23-19)2-1-3-11(12)32(29,30)31-9-5-7(17(27)28)4-8(24)6-9/h1-6,24H,(H,27,28).
What are the key properties of 3-(7,8-diazido-5,6-dioxonaphthalen-1-yl)sulfonyloxy-5-hydroxybenzoic acid?
3-(7,8-diazido-5,6-dioxonaphthalen-1-yl)sulfonyloxy-5-hydroxybenzoic acid has a molecular weight of 456.35 g/mol, XLogP of 2.91, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(7,8-diazido-5,6-dioxonaphthalen-1-yl)sulfonyloxy-5-hydroxybenzoic acid is sourced from PubChem (CID 54003630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).