(3-amino-5-hydroxy-7-sulfooxynaphthalen-2-yl) hydrogen sulfate

C10H9NO9S2 — CID 21273778

IUPAC(3-amino-5-hydroxy-7-sulfooxynaphthalen-2-yl) hydrogen sulfate
SMILESNc1cc2c(O)cc(OS(=O)(=O)O)cc2cc1OS(=O)(=O)O
InChIInChI=1S/C10H9NO9S2/c11-8-4-7-5(2-10(8)20-22(16,17)18)1-6(3-9(7)12)19-21(13,14)15/h1-4,12H,11H2,(H,13,14,15)(H,16,17,18)
InChIKeyBEDJBBHVZKMTNO-UHFFFAOYSA-N
MW351.31 g/mol
LogP0.49
Rot. Bonds4

About (3-amino-5-hydroxy-7-sulfooxynaphthalen-2-yl) hydrogen sulfate

(3-amino-5-hydroxy-7-sulfooxynaphthalen-2-yl) hydrogen sulfate (PubChem CID 21273778) has the molecular formula C10H9NO9S2 and a molecular weight of 351.31 g/mol. Its IUPAC name is (3-amino-5-hydroxy-7-sulfooxynaphthalen-2-yl) hydrogen sulfate.

Molecular Properties

Compound Name(3-amino-5-hydroxy-7-sulfooxynaphthalen-2-yl) hydrogen sulfate
PubChem CID21273778
Molecular FormulaC10H9NO9S2
Molecular Weight351.31 g/mol
Exact Mass350.97
IUPAC Name(3-amino-5-hydroxy-7-sulfooxynaphthalen-2-yl) hydrogen sulfate
SMILESNc1cc2c(O)cc(OS(=O)(=O)O)cc2cc1OS(=O)(=O)O
InChIInChI=1S/C10H9NO9S2/c11-8-4-7-5(2-10(8)20-22(16,17)18)1-6(3-9(7)12)19-21(13,14)15/h1-4,12H,11H2,(H,13,14,15)(H,16,17,18)
InChIKeyBEDJBBHVZKMTNO-UHFFFAOYSA-N
XLogP0.49
TPSA173.45 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.31
LogP ≤ 50.49
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3-amino-5-hydroxy-7-sulfooxynaphthalen-2-yl) hydrogen sulfate?
The IUPAC name of (3-amino-5-hydroxy-7-sulfooxynaphthalen-2-yl) hydrogen sulfate (CID 21273778) is (3-amino-5-hydroxy-7-sulfooxynaphthalen-2-yl) hydrogen sulfate.
What is the SMILES notation for (3-amino-5-hydroxy-7-sulfooxynaphthalen-2-yl) hydrogen sulfate?
The canonical SMILES for (3-amino-5-hydroxy-7-sulfooxynaphthalen-2-yl) hydrogen sulfate is Nc1cc2c(O)cc(OS(=O)(=O)O)cc2cc1OS(=O)(=O)O.
What is the InChIKey of (3-amino-5-hydroxy-7-sulfooxynaphthalen-2-yl) hydrogen sulfate?
The InChIKey is BEDJBBHVZKMTNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9NO9S2/c11-8-4-7-5(2-10(8)20-22(16,17)18)1-6(3-9(7)12)19-21(13,14)15/h1-4,12H,11H2,(H,13,14,15)(H,16,17,18).
What are the key properties of (3-amino-5-hydroxy-7-sulfooxynaphthalen-2-yl) hydrogen sulfate?
(3-amino-5-hydroxy-7-sulfooxynaphthalen-2-yl) hydrogen sulfate has a molecular weight of 351.31 g/mol, XLogP of 0.49, 4 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3-amino-5-hydroxy-7-sulfooxynaphthalen-2-yl) hydrogen sulfate is sourced from PubChem (CID 21273778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).