6-azido-5-oxo-6H-naphthalene-1-sulfonic acid

C10H7N3O4S — CID 101039421

IUPAC6-azido-5-oxo-6H-naphthalene-1-sulfonic acid
SMILES[N-]=[N+]=NC1C=Cc2c(cccc2S(=O)(=O)O)C1=O
InChIInChI=1S/C10H7N3O4S/c11-13-12-8-5-4-6-7(10(8)14)2-1-3-9(6)18(15,16)17/h1-5,8H,(H,15,16,17)
InChIKeyZKYUGKGSMCTSTN-UHFFFAOYSA-N
MW265.25 g/mol
LogP1.82
Rot. Bonds2

About 6-azido-5-oxo-6H-naphthalene-1-sulfonic acid

6-azido-5-oxo-6H-naphthalene-1-sulfonic acid (PubChem CID 101039421) has the molecular formula C10H7N3O4S and a molecular weight of 265.25 g/mol. Its IUPAC name is 6-azido-5-oxo-6H-naphthalene-1-sulfonic acid.

Molecular Properties

Compound Name6-azido-5-oxo-6H-naphthalene-1-sulfonic acid
PubChem CID101039421
Molecular FormulaC10H7N3O4S
Molecular Weight265.25 g/mol
Exact Mass265.02
IUPAC Name6-azido-5-oxo-6H-naphthalene-1-sulfonic acid
SMILES[N-]=[N+]=NC1C=Cc2c(cccc2S(=O)(=O)O)C1=O
InChIInChI=1S/C10H7N3O4S/c11-13-12-8-5-4-6-7(10(8)14)2-1-3-9(6)18(15,16)17/h1-5,8H,(H,15,16,17)
InChIKeyZKYUGKGSMCTSTN-UHFFFAOYSA-N
XLogP1.82
TPSA120.20 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.25
LogP ≤ 51.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

(5S)-6-diazo-5-hydroxy-5H-naphthalene-1-sulfonic acid
CID 92977207
biphenylene-1,5-disulfonic acid
CID 165163925
2-amino-1-hydroxy-2H-naphthalene-1,5-disulfonic acid
CID 87878168
2-azidoindene-1,3-dione
CID 154444714
lithium;9,10-dioxoanthracene-1-sulfonic acid;hydride
CID 174968408
CID 87729944
CID 87729944
(6E)-6-diazo-5-oxonaphthalene-1-sulfonic acid;phenyl-(2,3,4-trihydroxyphenyl)methanone
CID 165340088
5-methyl-9,10-dioxoanthracene-1-sulfonic acid
CID 89441677
5,10-dioxo-6,9-dihydroanthracene-1,6-disulfonic acid
CID 102090708
2-diazo-4-methylsulfonylnaphthalen-1-one;methyl 6-methyl-5-oxo-6H-naphthalene-1-sulfonate
CID 158448113
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
3-(azidodiazenyl)-2-phenylbenzenesulfonic acid
CID 141442999

Frequently Asked Questions

What is the IUPAC name of 6-azido-5-oxo-6H-naphthalene-1-sulfonic acid?
The IUPAC name of 6-azido-5-oxo-6H-naphthalene-1-sulfonic acid (CID 101039421) is 6-azido-5-oxo-6H-naphthalene-1-sulfonic acid.
What is the SMILES notation for 6-azido-5-oxo-6H-naphthalene-1-sulfonic acid?
The canonical SMILES for 6-azido-5-oxo-6H-naphthalene-1-sulfonic acid is [N-]=[N+]=NC1C=Cc2c(cccc2S(=O)(=O)O)C1=O.
What is the InChIKey of 6-azido-5-oxo-6H-naphthalene-1-sulfonic acid?
The InChIKey is ZKYUGKGSMCTSTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7N3O4S/c11-13-12-8-5-4-6-7(10(8)14)2-1-3-9(6)18(15,16)17/h1-5,8H,(H,15,16,17).
What are the key properties of 6-azido-5-oxo-6H-naphthalene-1-sulfonic acid?
6-azido-5-oxo-6H-naphthalene-1-sulfonic acid has a molecular weight of 265.25 g/mol, XLogP of 1.82, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-azido-5-oxo-6H-naphthalene-1-sulfonic acid is sourced from PubChem (CID 101039421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).