sodium;6-amino-7-sulfonaphthalene-2-sulfonate;trihydrate

C10H14NNaO9S2 — CID 45047073

IUPACsodium;6-amino-7-sulfonaphthalene-2-sulfonate;trihydrate
SMILESNc1cc2ccc(S(=O)(=O)[O-])cc2cc1S(=O)(=O)O.O.O.O.[Na+]
InChIInChI=1S/C10H9NO6S2.Na.3H2O/c11-9-4-6-1-2-8(18(12,13)14)3-7(6)5-10(9)19(15,16)17;;;;/h1-5H,11H2,(H,12,13,14)(H,15,16,17);;3*1H2/q;+1;;;/p-1
InChIKeyGDXKLBQEJBNCAG-UHFFFAOYSA-M
MW379.34 g/mol
LogP-4.90
Rot. Bonds2

About sodium;6-amino-7-sulfonaphthalene-2-sulfonate;trihydrate

sodium;6-amino-7-sulfonaphthalene-2-sulfonate;trihydrate (PubChem CID 45047073) has the molecular formula C10H14NNaO9S2 and a molecular weight of 379.34 g/mol. Its IUPAC name is sodium;6-amino-7-sulfonaphthalene-2-sulfonate;trihydrate.

Molecular Properties

Compound Namesodium;6-amino-7-sulfonaphthalene-2-sulfonate;trihydrate
PubChem CID45047073
Molecular FormulaC10H14NNaO9S2
Molecular Weight379.34 g/mol
Exact Mass379.00
IUPAC Namesodium;6-amino-7-sulfonaphthalene-2-sulfonate;trihydrate
SMILESNc1cc2ccc(S(=O)(=O)[O-])cc2cc1S(=O)(=O)O.O.O.O.[Na+]
InChIInChI=1S/C10H9NO6S2.Na.3H2O/c11-9-4-6-1-2-8(18(12,13)14)3-7(6)5-10(9)19(15,16)17;;;;/h1-5H,11H2,(H,12,13,14)(H,15,16,17);;3*1H2/q;+1;;;/p-1
InChIKeyGDXKLBQEJBNCAG-UHFFFAOYSA-M
XLogP-4.90
TPSA232.09 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.34
LogP ≤ 5-4.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

disodium;6-oxido-7-sulfonaphthalene-2-sulfonate
CID 101310177
3,6-diaminonaphthalene-2-sulfonic acid
CID 87527347
naphthalene-2,3,6-trisulfonic acid
CID 42609669
2-aminonaphthalene-1,5-disulfonic acid;3-aminonaphthalene-2,7-disulfonic acid
CID 19890199
bis(diaminomethylideneazanium);naphthalene-2,6-disulfonate
CID 142698795
3-aminonaphthalene-2,7-disulfonic acid;6-aminonaphthalene-1-sulfonic acid;6-aminonaphthalene-2-sulfonic acid;7-aminonaphthalene-1-sulfonic acid;7-aminonaphthalene-2-sulfonic acid
CID 162118407
disodium;hydride;3-hydroxynaphthalene-2,6-disulfonic acid
CID 174552930
hexakis(ethane-1,2-diamine);bis(naphthalene-2,6-disulfonate);bis(nickel(2+));dihydrate
CID 139066976
disodium bis(4-[(4-amino-3-sulfophenyl)diazenyl]benzenesulfonate)
CID 141147089
sodium 7-hydroxynaphthalene-2-sulfonate
CID 23667647
6,7-diiodonaphthalene-2-sulfonate
CID 177131444
sodium 2-amino-5-sulfobenzenesulfonate
CID 53470623

Frequently Asked Questions

What is the IUPAC name of sodium;6-amino-7-sulfonaphthalene-2-sulfonate;trihydrate?
The IUPAC name of sodium;6-amino-7-sulfonaphthalene-2-sulfonate;trihydrate (CID 45047073) is sodium;6-amino-7-sulfonaphthalene-2-sulfonate;trihydrate.
What is the SMILES notation for sodium;6-amino-7-sulfonaphthalene-2-sulfonate;trihydrate?
The canonical SMILES for sodium;6-amino-7-sulfonaphthalene-2-sulfonate;trihydrate is Nc1cc2ccc(S(=O)(=O)[O-])cc2cc1S(=O)(=O)O.O.O.O.[Na+].
What is the InChIKey of sodium;6-amino-7-sulfonaphthalene-2-sulfonate;trihydrate?
The InChIKey is GDXKLBQEJBNCAG-UHFFFAOYSA-M. The full InChI is InChI=1S/C10H9NO6S2.Na.3H2O/c11-9-4-6-1-2-8(18(12,13)14)3-7(6)5-10(9)19(15,16)17;;;;/h1-5H,11H2,(H,12,13,14)(H,15,16,17);;3*1H2/q;+1;;;/p-1.
What are the key properties of sodium;6-amino-7-sulfonaphthalene-2-sulfonate;trihydrate?
sodium;6-amino-7-sulfonaphthalene-2-sulfonate;trihydrate has a molecular weight of 379.34 g/mol, XLogP of -4.90, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;6-amino-7-sulfonaphthalene-2-sulfonate;trihydrate is sourced from PubChem (CID 45047073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).