sodium 6-amino-4,5-dihydroxy-7-sulfonaphthalene-2-sulfonate

C10H8NNaO8S2 — CID 54586954

IUPACsodium 6-amino-4,5-dihydroxy-7-sulfonaphthalene-2-sulfonate
SMILESNc1c(S(=O)(=O)O)cc2cc(S(=O)(=O)[O-])cc(O)c2c1O.[Na+]
InChIInChI=1S/C10H9NO8S2.Na/c11-9-7(21(17,18)19)2-4-1-5(20(14,15)16)3-6(12)8(4)10(9)13;/h1-3,12-13H,11H2,(H,14,15,16)(H,17,18,19);/q;+1/p-1
InChIKeyOYHQJZVFSQTOSD-UHFFFAOYSA-M
MW357.30 g/mol
LogP-3.01
Rot. Bonds2

About sodium 6-amino-4,5-dihydroxy-7-sulfonaphthalene-2-sulfonate

sodium 6-amino-4,5-dihydroxy-7-sulfonaphthalene-2-sulfonate (PubChem CID 54586954) has the molecular formula C10H8NNaO8S2 and a molecular weight of 357.30 g/mol. Its IUPAC name is sodium 6-amino-4,5-dihydroxy-7-sulfonaphthalene-2-sulfonate.

Molecular Properties

Compound Namesodium 6-amino-4,5-dihydroxy-7-sulfonaphthalene-2-sulfonate
PubChem CID54586954
Molecular FormulaC10H8NNaO8S2
Molecular Weight357.30 g/mol
Exact Mass356.96
IUPAC Namesodium 6-amino-4,5-dihydroxy-7-sulfonaphthalene-2-sulfonate
SMILESNc1c(S(=O)(=O)O)cc2cc(S(=O)(=O)[O-])cc(O)c2c1O.[Na+]
InChIInChI=1S/C10H9NO8S2.Na/c11-9-7(21(17,18)19)2-4-1-5(20(14,15)16)3-6(12)8(4)10(9)13;/h1-3,12-13H,11H2,(H,14,15,16)(H,17,18,19);/q;+1/p-1
InChIKeyOYHQJZVFSQTOSD-UHFFFAOYSA-M
XLogP-3.01
TPSA178.05 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.30
LogP ≤ 5-3.01
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of sodium 6-amino-4,5-dihydroxy-7-sulfonaphthalene-2-sulfonate?
The IUPAC name of sodium 6-amino-4,5-dihydroxy-7-sulfonaphthalene-2-sulfonate (CID 54586954) is sodium 6-amino-4,5-dihydroxy-7-sulfonaphthalene-2-sulfonate.
What is the SMILES notation for sodium 6-amino-4,5-dihydroxy-7-sulfonaphthalene-2-sulfonate?
The canonical SMILES for sodium 6-amino-4,5-dihydroxy-7-sulfonaphthalene-2-sulfonate is Nc1c(S(=O)(=O)O)cc2cc(S(=O)(=O)[O-])cc(O)c2c1O.[Na+].
What is the InChIKey of sodium 6-amino-4,5-dihydroxy-7-sulfonaphthalene-2-sulfonate?
The InChIKey is OYHQJZVFSQTOSD-UHFFFAOYSA-M. The full InChI is InChI=1S/C10H9NO8S2.Na/c11-9-7(21(17,18)19)2-4-1-5(20(14,15)16)3-6(12)8(4)10(9)13;/h1-3,12-13H,11H2,(H,14,15,16)(H,17,18,19);/q;+1/p-1.
What are the key properties of sodium 6-amino-4,5-dihydroxy-7-sulfonaphthalene-2-sulfonate?
sodium 6-amino-4,5-dihydroxy-7-sulfonaphthalene-2-sulfonate has a molecular weight of 357.30 g/mol, XLogP of -3.01, 2 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 6-amino-4,5-dihydroxy-7-sulfonaphthalene-2-sulfonate is sourced from PubChem (CID 54586954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).