sodium 8-nitronaphthalene-1,3,6-trisulfonic acid

C10H7NNaO11S3+ — CID 54609415

IUPACsodium 8-nitronaphthalene-1,3,6-trisulfonic acid
SMILESO=[N+]([O-])c1cc(S(=O)(=O)O)cc2cc(S(=O)(=O)O)cc(S(=O)(=O)O)c12.[Na+]
InChIInChI=1S/C10H7NO11S3.Na/c12-11(13)8-3-6(23(14,15)16)1-5-2-7(24(17,18)19)4-9(10(5)8)25(20,21)22;/h1-4H,(H,14,15,16)(H,17,18,19)(H,20,21,22);/q;+1
InChIKeyHEJWZQLDFBLTCK-UHFFFAOYSA-N
MW436.35 g/mol
LogP-2.51
Rot. Bonds4

About sodium 8-nitronaphthalene-1,3,6-trisulfonic acid

sodium 8-nitronaphthalene-1,3,6-trisulfonic acid (PubChem CID 54609415) has the molecular formula C10H7NNaO11S3+ and a molecular weight of 436.35 g/mol. Its IUPAC name is sodium 8-nitronaphthalene-1,3,6-trisulfonic acid.

Molecular Properties

Compound Namesodium 8-nitronaphthalene-1,3,6-trisulfonic acid
PubChem CID54609415
Molecular FormulaC10H7NNaO11S3+
Molecular Weight436.35 g/mol
Exact Mass435.91
IUPAC Namesodium 8-nitronaphthalene-1,3,6-trisulfonic acid
SMILESO=[N+]([O-])c1cc(S(=O)(=O)O)cc2cc(S(=O)(=O)O)cc(S(=O)(=O)O)c12.[Na+]
InChIInChI=1S/C10H7NO11S3.Na/c12-11(13)8-3-6(23(14,15)16)1-5-2-7(24(17,18)19)4-9(10(5)8)25(20,21)22;/h1-4H,(H,14,15,16)(H,17,18,19)(H,20,21,22);/q;+1
InChIKeyHEJWZQLDFBLTCK-UHFFFAOYSA-N
XLogP-2.51
TPSA206.25 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.35
LogP ≤ 5-2.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

4-amino-3,5-dinitrobenzenesulfonic acid
CID 3562834
4-hydroxy-5-nitro-3-phenyldiazenylnaphthalene-2,7-disulfonic acid
CID 136845587
CID 131880892
CID 131880892
potassium 4-chloro-3,5-dinitrobenzenesulfonic acid
CID 54600157
3,4-dinitrobenzenesulfonic acid
CID 21271067
8-[(4-nitrobenzoyl)amino]naphthalene-1,3,6-trisulfonic acid
CID 23335920
potassium 4-chloro-3-nitrobenzenesulfonic acid
CID 54600427
naphthalene-1,3,8-trisulfonic acid
CID 18676649
6-amino-8-nitronaphthalene-2-sulfonic acid
CID 118985201
azane;3-chloro-4-hydroxy-5-nitrobenzenesulfonic acid
CID 170846694
3-bromo-4-methyl-5-nitrobenzenesulfonic acid
CID 141287889
8-[[3-[(3-nitrophenyl)sulfonylamino]phenyl]sulfonylamino]naphthalene-1,3,6-trisulfonic acid
CID 13152136

Frequently Asked Questions

What is the IUPAC name of sodium 8-nitronaphthalene-1,3,6-trisulfonic acid?
The IUPAC name of sodium 8-nitronaphthalene-1,3,6-trisulfonic acid (CID 54609415) is sodium 8-nitronaphthalene-1,3,6-trisulfonic acid.
What is the SMILES notation for sodium 8-nitronaphthalene-1,3,6-trisulfonic acid?
The canonical SMILES for sodium 8-nitronaphthalene-1,3,6-trisulfonic acid is O=[N+]([O-])c1cc(S(=O)(=O)O)cc2cc(S(=O)(=O)O)cc(S(=O)(=O)O)c12.[Na+].
What is the InChIKey of sodium 8-nitronaphthalene-1,3,6-trisulfonic acid?
The InChIKey is HEJWZQLDFBLTCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7NO11S3.Na/c12-11(13)8-3-6(23(14,15)16)1-5-2-7(24(17,18)19)4-9(10(5)8)25(20,21)22;/h1-4H,(H,14,15,16)(H,17,18,19)(H,20,21,22);/q;+1.
What are the key properties of sodium 8-nitronaphthalene-1,3,6-trisulfonic acid?
sodium 8-nitronaphthalene-1,3,6-trisulfonic acid has a molecular weight of 436.35 g/mol, XLogP of -2.51, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 8-nitronaphthalene-1,3,6-trisulfonic acid is sourced from PubChem (CID 54609415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).