(4-amino-5,7-disulfooxynaphthalen-2-yl) hydrogen sulfate

C10H9NO12S3 — CID 54125276

IUPAC(4-amino-5,7-disulfooxynaphthalen-2-yl) hydrogen sulfate
SMILESNc1cc(OS(=O)(=O)O)cc2cc(OS(=O)(=O)O)cc(OS(=O)(=O)O)c12
InChIInChI=1S/C10H9NO12S3/c11-8-3-6(21-24(12,13)14)1-5-2-7(22-25(15,16)17)4-9(10(5)8)23-26(18,19)20/h1-4H,11H2,(H,12,13,14)(H,15,16,17)(H,18,19,20)
InChIKeyNQNARPFUCMYDNS-UHFFFAOYSA-N
MW431.38 g/mol
LogP-0.03
Rot. Bonds6

About (4-amino-5,7-disulfooxynaphthalen-2-yl) hydrogen sulfate

(4-amino-5,7-disulfooxynaphthalen-2-yl) hydrogen sulfate (PubChem CID 54125276) has the molecular formula C10H9NO12S3 and a molecular weight of 431.38 g/mol. Its IUPAC name is (4-amino-5,7-disulfooxynaphthalen-2-yl) hydrogen sulfate.

Molecular Properties

Compound Name(4-amino-5,7-disulfooxynaphthalen-2-yl) hydrogen sulfate
PubChem CID54125276
Molecular FormulaC10H9NO12S3
Molecular Weight431.38 g/mol
Exact Mass430.93
IUPAC Name(4-amino-5,7-disulfooxynaphthalen-2-yl) hydrogen sulfate
SMILESNc1cc(OS(=O)(=O)O)cc2cc(OS(=O)(=O)O)cc(OS(=O)(=O)O)c12
InChIInChI=1S/C10H9NO12S3/c11-8-3-6(21-24(12,13)14)1-5-2-7(22-25(15,16)17)4-9(10(5)8)23-26(18,19)20/h1-4H,11H2,(H,12,13,14)(H,15,16,17)(H,18,19,20)
InChIKeyNQNARPFUCMYDNS-UHFFFAOYSA-N
XLogP-0.03
TPSA216.82 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.38
LogP ≤ 5-0.03
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

8-Aminonaphthalene-1,2,3,6-tetrol
CID 123540994
2,8-Diaminonaphthalene-1,3,6-triol
CID 123794255
(5-Aminonaphthalen-1-yl) sulfate
CID 170844816
(6-Aminonaphthalen-1-yl) hydrogen sulfate
CID 4402746
5-Aminonaphthalene-1,3-diol
CID 20027980
(3-Amino-5-hydroxy-7-sulfooxynaphthalen-2-yl) hydrogen sulfate
CID 21273778
Disodium;(3-amino-5-sulfonatooxynaphthalen-1-yl) sulfate
CID 22007903
(3-Amino-5-sulfooxynaphthalen-1-yl) hydrogen sulfate
CID 22007904
(4-Amino-5-hydroxy-7-sulfooxynaphthalen-2-yl) hydrogen sulfate
CID 22364200
(8-Aminonaphthalen-1-yl) hydrogen sulfate
CID 53898856
1-Amino-2-(3-aminophenyl)-3-sulfosulfonylsulfonyloxybenzene
CID 54378947
1,8-Dihydroxy-3-(sulfinatoamino)naphthalene
CID 57028875

Frequently Asked Questions

What is the IUPAC name of (4-amino-5,7-disulfooxynaphthalen-2-yl) hydrogen sulfate?
The IUPAC name of (4-amino-5,7-disulfooxynaphthalen-2-yl) hydrogen sulfate (CID 54125276) is (4-amino-5,7-disulfooxynaphthalen-2-yl) hydrogen sulfate.
What is the SMILES notation for (4-amino-5,7-disulfooxynaphthalen-2-yl) hydrogen sulfate?
The canonical SMILES for (4-amino-5,7-disulfooxynaphthalen-2-yl) hydrogen sulfate is Nc1cc(OS(=O)(=O)O)cc2cc(OS(=O)(=O)O)cc(OS(=O)(=O)O)c12.
What is the InChIKey of (4-amino-5,7-disulfooxynaphthalen-2-yl) hydrogen sulfate?
The InChIKey is NQNARPFUCMYDNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9NO12S3/c11-8-3-6(21-24(12,13)14)1-5-2-7(22-25(15,16)17)4-9(10(5)8)23-26(18,19)20/h1-4H,11H2,(H,12,13,14)(H,15,16,17)(H,18,19,20).
What are the key properties of (4-amino-5,7-disulfooxynaphthalen-2-yl) hydrogen sulfate?
(4-amino-5,7-disulfooxynaphthalen-2-yl) hydrogen sulfate has a molecular weight of 431.38 g/mol, XLogP of -0.03, 6 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (4-amino-5,7-disulfooxynaphthalen-2-yl) hydrogen sulfate is sourced from PubChem (CID 54125276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).