cinnolin-2-ium-2-ylmethyl hydrogen sulfate

C9H9N2O4S+ — CID 149401801

IUPACcinnolin-2-ium-2-ylmethyl hydrogen sulfate
SMILESO=S(=O)(O)OC[n+]1ccc2ccccc2n1
InChIInChI=1S/C9H8N2O4S/c12-16(13,14)15-7-11-6-5-8-3-1-2-4-9(8)10-11/h1-6H,7H2/p+1
InChIKeySBJQGQBUQAQHHY-UHFFFAOYSA-O
MW241.25 g/mol
LogP0.30
Rot. Bonds3

About cinnolin-2-ium-2-ylmethyl hydrogen sulfate

cinnolin-2-ium-2-ylmethyl hydrogen sulfate (PubChem CID 149401801) has the molecular formula C9H9N2O4S+ and a molecular weight of 241.25 g/mol. Its IUPAC name is cinnolin-2-ium-2-ylmethyl hydrogen sulfate.

Molecular Properties

Compound Namecinnolin-2-ium-2-ylmethyl hydrogen sulfate
PubChem CID149401801
Molecular FormulaC9H9N2O4S+
Molecular Weight241.25 g/mol
Exact Mass241.03
IUPAC Namecinnolin-2-ium-2-ylmethyl hydrogen sulfate
SMILESO=S(=O)(O)OC[n+]1ccc2ccccc2n1
InChIInChI=1S/C9H8N2O4S/c12-16(13,14)15-7-11-6-5-8-3-1-2-4-9(8)10-11/h1-6H,7H2/p+1
InChIKeySBJQGQBUQAQHHY-UHFFFAOYSA-O
XLogP0.30
TPSA80.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.25
LogP ≤ 50.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of cinnolin-2-ium-2-ylmethyl hydrogen sulfate?
The IUPAC name of cinnolin-2-ium-2-ylmethyl hydrogen sulfate (CID 149401801) is cinnolin-2-ium-2-ylmethyl hydrogen sulfate.
What is the SMILES notation for cinnolin-2-ium-2-ylmethyl hydrogen sulfate?
The canonical SMILES for cinnolin-2-ium-2-ylmethyl hydrogen sulfate is O=S(=O)(O)OC[n+]1ccc2ccccc2n1.
What is the InChIKey of cinnolin-2-ium-2-ylmethyl hydrogen sulfate?
The InChIKey is SBJQGQBUQAQHHY-UHFFFAOYSA-O. The full InChI is InChI=1S/C9H8N2O4S/c12-16(13,14)15-7-11-6-5-8-3-1-2-4-9(8)10-11/h1-6H,7H2/p+1.
What are the key properties of cinnolin-2-ium-2-ylmethyl hydrogen sulfate?
cinnolin-2-ium-2-ylmethyl hydrogen sulfate has a molecular weight of 241.25 g/mol, XLogP of 0.30, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for cinnolin-2-ium-2-ylmethyl hydrogen sulfate is sourced from PubChem (CID 149401801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).