3-hydroxy-7,8-diazabicyclo[4.2.0]octa-1(6),2,4,7-tetraene-2-sulfonic acid

C6H4N2O4S — CID 141403492

IUPAC3-hydroxy-7,8-diazabicyclo[4.2.0]octa-1(6),2,4,7-tetraene-2-sulfonic acid
SMILESO=S(=O)(O)c1c(O)ccc2c1N=N2
InChIInChI=1S/C6H4N2O4S/c9-4-2-1-3-5(8-7-3)6(4)13(10,11)12/h1-2,9H,(H,10,11,12)
InChIKeyDVWYEAVWSYYKLC-UHFFFAOYSA-N
MW200.18 g/mol
LogP1.37
Rot. Bonds1

About 3-hydroxy-7,8-diazabicyclo[4.2.0]octa-1(6),2,4,7-tetraene-2-sulfonic acid

3-hydroxy-7,8-diazabicyclo[4.2.0]octa-1(6),2,4,7-tetraene-2-sulfonic acid (PubChem CID 141403492) has the molecular formula C6H4N2O4S and a molecular weight of 200.18 g/mol. Its IUPAC name is 3-hydroxy-7,8-diazabicyclo[4.2.0]octa-1(6),2,4,7-tetraene-2-sulfonic acid.

Molecular Properties

Compound Name3-hydroxy-7,8-diazabicyclo[4.2.0]octa-1(6),2,4,7-tetraene-2-sulfonic acid
PubChem CID141403492
Molecular FormulaC6H4N2O4S
Molecular Weight200.18 g/mol
Exact Mass199.99
IUPAC Name3-hydroxy-7,8-diazabicyclo[4.2.0]octa-1(6),2,4,7-tetraene-2-sulfonic acid
SMILESO=S(=O)(O)c1c(O)ccc2c1N=N2
InChIInChI=1S/C6H4N2O4S/c9-4-2-1-3-5(8-7-3)6(4)13(10,11)12/h1-2,9H,(H,10,11,12)
InChIKeyDVWYEAVWSYYKLC-UHFFFAOYSA-N
XLogP1.37
TPSA99.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.18
LogP ≤ 51.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3,6-dihydroxybenzene-1,2-disulfonic acid
CID 14848534
2-(2-hydroxynaphthalen-1-yl)-6,7-diazabicyclo[3.2.1]octa-1,3,5(8),6-tetraene-8-sulfonic acid
CID 141310897
4-hydroxy-2-methylbenzene-1,3-disulfonic acid
CID 19033611
6-hydroxy-1H-indazole-7-sulfonic acid
CID 137216133
3-hydroxy-6-(4-hydroxyphenyl)benzene-1,2-disulfonic acid
CID 20976839
3-hydroxy-6-phenylbenzene-1,2-disulfonic acid
CID 21278689
2-methyl-3-methylsulfonylbenzene-1,4-diol
CID 130033370
2-hydroxynaphthalene-1,5-disulfonic acid
CID 19366260
2-hydroxy-6-phenylbenzenesulfonic acid
CID 19033639
2,3-dihydroxy-6-(methylamino)benzenesulfonic acid
CID 130294131
2-hydroxy-9H-carbazole-1-sulfonic acid
CID 139685284
1,3-dihydroxynaphthalene-2,6-disulfonic acid
CID 6365319

Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-7,8-diazabicyclo[4.2.0]octa-1(6),2,4,7-tetraene-2-sulfonic acid?
The IUPAC name of 3-hydroxy-7,8-diazabicyclo[4.2.0]octa-1(6),2,4,7-tetraene-2-sulfonic acid (CID 141403492) is 3-hydroxy-7,8-diazabicyclo[4.2.0]octa-1(6),2,4,7-tetraene-2-sulfonic acid.
What is the SMILES notation for 3-hydroxy-7,8-diazabicyclo[4.2.0]octa-1(6),2,4,7-tetraene-2-sulfonic acid?
The canonical SMILES for 3-hydroxy-7,8-diazabicyclo[4.2.0]octa-1(6),2,4,7-tetraene-2-sulfonic acid is O=S(=O)(O)c1c(O)ccc2c1N=N2.
What is the InChIKey of 3-hydroxy-7,8-diazabicyclo[4.2.0]octa-1(6),2,4,7-tetraene-2-sulfonic acid?
The InChIKey is DVWYEAVWSYYKLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H4N2O4S/c9-4-2-1-3-5(8-7-3)6(4)13(10,11)12/h1-2,9H,(H,10,11,12).
What are the key properties of 3-hydroxy-7,8-diazabicyclo[4.2.0]octa-1(6),2,4,7-tetraene-2-sulfonic acid?
3-hydroxy-7,8-diazabicyclo[4.2.0]octa-1(6),2,4,7-tetraene-2-sulfonic acid has a molecular weight of 200.18 g/mol, XLogP of 1.37, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-7,8-diazabicyclo[4.2.0]octa-1(6),2,4,7-tetraene-2-sulfonic acid is sourced from PubChem (CID 141403492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).