(3-amino-5-sulfooxynaphthalen-1-yl) hydrogen sulfate

C10H9NO8S2 — CID 22007904

IUPAC(3-amino-5-sulfooxynaphthalen-1-yl) hydrogen sulfate
SMILESNc1cc(OS(=O)(=O)O)c2cccc(OS(=O)(=O)O)c2c1
InChIInChI=1S/C10H9NO8S2/c11-6-4-8-7(10(5-6)19-21(15,16)17)2-1-3-9(8)18-20(12,13)14/h1-5H,11H2,(H,12,13,14)(H,15,16,17)
InChIKeyRFYWMAKMISWXBV-UHFFFAOYSA-N
MW335.31 g/mol
LogP0.79
Rot. Bonds4

About (3-amino-5-sulfooxynaphthalen-1-yl) hydrogen sulfate

(3-amino-5-sulfooxynaphthalen-1-yl) hydrogen sulfate (PubChem CID 22007904) has the molecular formula C10H9NO8S2 and a molecular weight of 335.31 g/mol. Its IUPAC name is (3-amino-5-sulfooxynaphthalen-1-yl) hydrogen sulfate.

Molecular Properties

Compound Name(3-amino-5-sulfooxynaphthalen-1-yl) hydrogen sulfate
PubChem CID22007904
Molecular FormulaC10H9NO8S2
Molecular Weight335.31 g/mol
Exact Mass334.98
IUPAC Name(3-amino-5-sulfooxynaphthalen-1-yl) hydrogen sulfate
SMILESNc1cc(OS(=O)(=O)O)c2cccc(OS(=O)(=O)O)c2c1
InChIInChI=1S/C10H9NO8S2/c11-6-4-8-7(10(5-6)19-21(15,16)17)2-1-3-9(8)18-20(12,13)14/h1-5H,11H2,(H,12,13,14)(H,15,16,17)
InChIKeyRFYWMAKMISWXBV-UHFFFAOYSA-N
XLogP0.79
TPSA153.22 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.31
LogP ≤ 50.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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-sulfooxynaphthalen-1-yl) hydrogen sulfate?
The IUPAC name of (3-amino-5-sulfooxynaphthalen-1-yl) hydrogen sulfate (CID 22007904) is (3-amino-5-sulfooxynaphthalen-1-yl) hydrogen sulfate.
What is the SMILES notation for (3-amino-5-sulfooxynaphthalen-1-yl) hydrogen sulfate?
The canonical SMILES for (3-amino-5-sulfooxynaphthalen-1-yl) hydrogen sulfate is Nc1cc(OS(=O)(=O)O)c2cccc(OS(=O)(=O)O)c2c1.
What is the InChIKey of (3-amino-5-sulfooxynaphthalen-1-yl) hydrogen sulfate?
The InChIKey is RFYWMAKMISWXBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9NO8S2/c11-6-4-8-7(10(5-6)19-21(15,16)17)2-1-3-9(8)18-20(12,13)14/h1-5H,11H2,(H,12,13,14)(H,15,16,17).
What are the key properties of (3-amino-5-sulfooxynaphthalen-1-yl) hydrogen sulfate?
(3-amino-5-sulfooxynaphthalen-1-yl) hydrogen sulfate has a molecular weight of 335.31 g/mol, XLogP of 0.79, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3-amino-5-sulfooxynaphthalen-1-yl) hydrogen sulfate is sourced from PubChem (CID 22007904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).