trisodium;5-aminobenzene-1,2,3-trisulfonate

C6H4NNa3O9S3 — CID 101305558

IUPACtrisodium;5-aminobenzene-1,2,3-trisulfonate
SMILESNc1cc(S(=O)(=O)[O-])c(S(=O)(=O)[O-])c(S(=O)(=O)[O-])c1.[Na+].[Na+].[Na+]
InChIInChI=1S/C6H7NO9S3.3Na/c7-3-1-4(17(8,9)10)6(19(14,15)16)5(2-3)18(11,12)13;;;/h1-2H,7H2,(H,8,9,10)(H,11,12,13)(H,14,15,16);;;/q;3*+1/p-3
InChIKeyRVYSJHSPILCKLT-UHFFFAOYSA-K
MW399.27 g/mol
LogP-11.01
Rot. Bonds3

About trisodium;5-aminobenzene-1,2,3-trisulfonate

trisodium;5-aminobenzene-1,2,3-trisulfonate (PubChem CID 101305558) has the molecular formula C6H4NNa3O9S3 and a molecular weight of 399.27 g/mol. Its IUPAC name is trisodium;5-aminobenzene-1,2,3-trisulfonate.

Molecular Properties

Compound Nametrisodium;5-aminobenzene-1,2,3-trisulfonate
PubChem CID101305558
Molecular FormulaC6H4NNa3O9S3
Molecular Weight399.27 g/mol
Exact Mass398.87
IUPAC Nametrisodium;5-aminobenzene-1,2,3-trisulfonate
SMILESNc1cc(S(=O)(=O)[O-])c(S(=O)(=O)[O-])c(S(=O)(=O)[O-])c1.[Na+].[Na+].[Na+]
InChIInChI=1S/C6H7NO9S3.3Na/c7-3-1-4(17(8,9)10)6(19(14,15)16)5(2-3)18(11,12)13;;;/h1-2H,7H2,(H,8,9,10)(H,11,12,13)(H,14,15,16);;;/q;3*+1/p-3
InChIKeyRVYSJHSPILCKLT-UHFFFAOYSA-K
XLogP-11.01
TPSA197.62 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.27
LogP ≤ 5-11.01
H-Bond Donors ≤ 51
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

sodium 5-amino-2-chlorobenzenesulfonate
CID 102504052
tripotassium;3-aminobenzene-1,2,4-trisulfonate
CID 101305565
lithium 2,5-diaminobenzenesulfonate
CID 101305300
sodium 2,4-diaminobenzenesulfonate
CID 23678866
sodium 5-amino-2-hydroxy-3-nitrobenzenesulfonate
CID 101305465
sodium;7-amino-5-sulfonaphthalene-1-sulfonate;hydride;hydron
CID 173209773
calcium bis(5-amino-3-chloro-2-methylbenzenesulfonate)
CID 101303910
potassium 5-amino-2-chloro-3-methylbenzenesulfonate
CID 101303823
tripotassium;benzene-1,2,3-trisulfonate
CID 139908271
3-amino-5-sulfonaphthalene-1-sulfonate
CID 5143627
calcium bis(5-amino-2-chlorobenzenesulfonate)
CID 102504051
dipotassium;4,6-diaminobenzene-1,3-disulfonate
CID 139977776

Frequently Asked Questions

What is the IUPAC name of trisodium;5-aminobenzene-1,2,3-trisulfonate?
The IUPAC name of trisodium;5-aminobenzene-1,2,3-trisulfonate (CID 101305558) is trisodium;5-aminobenzene-1,2,3-trisulfonate.
What is the SMILES notation for trisodium;5-aminobenzene-1,2,3-trisulfonate?
The canonical SMILES for trisodium;5-aminobenzene-1,2,3-trisulfonate is Nc1cc(S(=O)(=O)[O-])c(S(=O)(=O)[O-])c(S(=O)(=O)[O-])c1.[Na+].[Na+].[Na+].
What is the InChIKey of trisodium;5-aminobenzene-1,2,3-trisulfonate?
The InChIKey is RVYSJHSPILCKLT-UHFFFAOYSA-K. The full InChI is InChI=1S/C6H7NO9S3.3Na/c7-3-1-4(17(8,9)10)6(19(14,15)16)5(2-3)18(11,12)13;;;/h1-2H,7H2,(H,8,9,10)(H,11,12,13)(H,14,15,16);;;/q;3*+1/p-3.
What are the key properties of trisodium;5-aminobenzene-1,2,3-trisulfonate?
trisodium;5-aminobenzene-1,2,3-trisulfonate has a molecular weight of 399.27 g/mol, XLogP of -11.01, 3 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for trisodium;5-aminobenzene-1,2,3-trisulfonate is sourced from PubChem (CID 101305558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).