[(7-oxobenzo[a]phenalen-3-yl)amino] hydrogen sulfate

C17H11NO5S — CID 154699784

IUPAC[(7-oxobenzo[a]phenalen-3-yl)amino] hydrogen sulfate
SMILESO=C1c2ccccc2-c2ccc(NOS(=O)(=O)O)c3cccc1c23
InChIInChI=1S/C17H11NO5S/c19-17-12-5-2-1-4-10(12)11-8-9-15(18-23-24(20,21)22)13-6-3-7-14(17)16(11)13/h1-9,18H,(H,20,21,22)
InChIKeyMBBWEJFOKGQOKS-UHFFFAOYSA-N
MW341.34 g/mol
LogP3.20
Rot. Bonds3

About [(7-oxobenzo[a]phenalen-3-yl)amino] hydrogen sulfate

[(7-oxobenzo[a]phenalen-3-yl)amino] hydrogen sulfate (PubChem CID 154699784) has the molecular formula C17H11NO5S and a molecular weight of 341.34 g/mol. Its IUPAC name is [(7-oxobenzo[a]phenalen-3-yl)amino] hydrogen sulfate.

Molecular Properties

Compound Name[(7-oxobenzo[a]phenalen-3-yl)amino] hydrogen sulfate
PubChem CID154699784
Molecular FormulaC17H11NO5S
Molecular Weight341.34 g/mol
Exact Mass341.04
IUPAC Name[(7-oxobenzo[a]phenalen-3-yl)amino] hydrogen sulfate
SMILESO=C1c2ccccc2-c2ccc(NOS(=O)(=O)O)c3cccc1c23
InChIInChI=1S/C17H11NO5S/c19-17-12-5-2-1-4-10(12)11-8-9-15(18-23-24(20,21)22)13-6-3-7-14(17)16(11)13/h1-9,18H,(H,20,21,22)
InChIKeyMBBWEJFOKGQOKS-UHFFFAOYSA-N
XLogP3.20
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.34
LogP ≤ 53.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(7-oxobenzo[a]phenalen-3-yl)amino] hydrogen sulfate?
The IUPAC name of [(7-oxobenzo[a]phenalen-3-yl)amino] hydrogen sulfate (CID 154699784) is [(7-oxobenzo[a]phenalen-3-yl)amino] hydrogen sulfate.
What is the SMILES notation for [(7-oxobenzo[a]phenalen-3-yl)amino] hydrogen sulfate?
The canonical SMILES for [(7-oxobenzo[a]phenalen-3-yl)amino] hydrogen sulfate is O=C1c2ccccc2-c2ccc(NOS(=O)(=O)O)c3cccc1c23.
What is the InChIKey of [(7-oxobenzo[a]phenalen-3-yl)amino] hydrogen sulfate?
The InChIKey is MBBWEJFOKGQOKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11NO5S/c19-17-12-5-2-1-4-10(12)11-8-9-15(18-23-24(20,21)22)13-6-3-7-14(17)16(11)13/h1-9,18H,(H,20,21,22).
What are the key properties of [(7-oxobenzo[a]phenalen-3-yl)amino] hydrogen sulfate?
[(7-oxobenzo[a]phenalen-3-yl)amino] hydrogen sulfate has a molecular weight of 341.34 g/mol, XLogP of 3.20, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(7-oxobenzo[a]phenalen-3-yl)amino] hydrogen sulfate is sourced from PubChem (CID 154699784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).