9-sulfamoyl-5,6-dihydroacenaphthyleno[1,2-b]quinoxaline-2,5-disulfonic acid

C18H13N3O8S3 — CID 89225024

IUPAC9-sulfamoyl-5,6-dihydroacenaphthyleno[1,2-b]quinoxaline-2,5-disulfonic acid
SMILESNS(=O)(=O)c1ccc2nc3c(nc2c1)C1=c2c-3cc(S(=O)(=O)O)cc2=CC(S(=O)(=O)O)C1
InChIInChI=1S/C18H13N3O8S3/c19-30(22,23)9-1-2-14-15(7-9)21-18-13-6-11(32(27,28)29)4-8-3-10(31(24,25)26)5-12(16(8)13)17(18)20-14/h1-5,7,11H,6H2,(H2,19,22,23)(H,24,25,26)(H,27,28,29)
InChIKeySEEWNJKNGGEZJF-UHFFFAOYSA-N
MW495.52 g/mol
LogP-0.86
Rot. Bonds3

About 9-sulfamoyl-5,6-dihydroacenaphthyleno[1,2-b]quinoxaline-2,5-disulfonic acid

9-sulfamoyl-5,6-dihydroacenaphthyleno[1,2-b]quinoxaline-2,5-disulfonic acid (PubChem CID 89225024) has the molecular formula C18H13N3O8S3 and a molecular weight of 495.52 g/mol. Its IUPAC name is 9-sulfamoyl-5,6-dihydroacenaphthyleno[1,2-b]quinoxaline-2,5-disulfonic acid.

Molecular Properties

Compound Name9-sulfamoyl-5,6-dihydroacenaphthyleno[1,2-b]quinoxaline-2,5-disulfonic acid
PubChem CID89225024
Molecular FormulaC18H13N3O8S3
Molecular Weight495.52 g/mol
Exact Mass494.99
IUPAC Name9-sulfamoyl-5,6-dihydroacenaphthyleno[1,2-b]quinoxaline-2,5-disulfonic acid
SMILESNS(=O)(=O)c1ccc2nc3c(nc2c1)C1=c2c-3cc(S(=O)(=O)O)cc2=CC(S(=O)(=O)O)C1
InChIInChI=1S/C18H13N3O8S3/c19-30(22,23)9-1-2-14-15(7-9)21-18-13-6-11(32(27,28)29)4-8-3-10(31(24,25)26)5-12(16(8)13)17(18)20-14/h1-5,7,11H,6H2,(H2,19,22,23)(H,24,25,26)(H,27,28,29)
InChIKeySEEWNJKNGGEZJF-UHFFFAOYSA-N
XLogP-0.86
TPSA194.68 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.52
LogP ≤ 5-0.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 9-sulfamoyl-5,6-dihydroacenaphthyleno[1,2-b]quinoxaline-2,5-disulfonic acid?
The IUPAC name of 9-sulfamoyl-5,6-dihydroacenaphthyleno[1,2-b]quinoxaline-2,5-disulfonic acid (CID 89225024) is 9-sulfamoyl-5,6-dihydroacenaphthyleno[1,2-b]quinoxaline-2,5-disulfonic acid.
What is the SMILES notation for 9-sulfamoyl-5,6-dihydroacenaphthyleno[1,2-b]quinoxaline-2,5-disulfonic acid?
The canonical SMILES for 9-sulfamoyl-5,6-dihydroacenaphthyleno[1,2-b]quinoxaline-2,5-disulfonic acid is NS(=O)(=O)c1ccc2nc3c(nc2c1)C1=c2c-3cc(S(=O)(=O)O)cc2=CC(S(=O)(=O)O)C1.
What is the InChIKey of 9-sulfamoyl-5,6-dihydroacenaphthyleno[1,2-b]quinoxaline-2,5-disulfonic acid?
The InChIKey is SEEWNJKNGGEZJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13N3O8S3/c19-30(22,23)9-1-2-14-15(7-9)21-18-13-6-11(32(27,28)29)4-8-3-10(31(24,25)26)5-12(16(8)13)17(18)20-14/h1-5,7,11H,6H2,(H2,19,22,23)(H,24,25,26)(H,27,28,29).
What are the key properties of 9-sulfamoyl-5,6-dihydroacenaphthyleno[1,2-b]quinoxaline-2,5-disulfonic acid?
9-sulfamoyl-5,6-dihydroacenaphthyleno[1,2-b]quinoxaline-2,5-disulfonic acid has a molecular weight of 495.52 g/mol, XLogP of -0.86, 3 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 9-sulfamoyl-5,6-dihydroacenaphthyleno[1,2-b]quinoxaline-2,5-disulfonic acid is sourced from PubChem (CID 89225024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).