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

C6H4Li3NO9S3 — CID 101305556

IUPACtrilithium;2-aminobenzene-1,3,5-trisulfonate
SMILESNc1c(S(=O)(=O)[O-])cc(S(=O)(=O)[O-])cc1S(=O)(=O)[O-].[Li+].[Li+].[Li+]
InChIInChI=1S/C6H7NO9S3.3Li/c7-6-4(18(11,12)13)1-3(17(8,9)10)2-5(6)19(14,15)16;;;/h1-2H,7H2,(H,8,9,10)(H,11,12,13)(H,14,15,16);;;/q;3*+1/p-3
InChIKeyDBFMBCXLNFVKLA-UHFFFAOYSA-K
MW351.12 g/mol
LogP-11.01
Rot. Bonds3

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

trilithium;2-aminobenzene-1,3,5-trisulfonate (PubChem CID 101305556) has the molecular formula C6H4Li3NO9S3 and a molecular weight of 351.12 g/mol. Its IUPAC name is trilithium;2-aminobenzene-1,3,5-trisulfonate.

Molecular Properties

Compound Nametrilithium;2-aminobenzene-1,3,5-trisulfonate
PubChem CID101305556
Molecular FormulaC6H4Li3NO9S3
Molecular Weight351.12 g/mol
Exact Mass350.95
IUPAC Nametrilithium;2-aminobenzene-1,3,5-trisulfonate
SMILESNc1c(S(=O)(=O)[O-])cc(S(=O)(=O)[O-])cc1S(=O)(=O)[O-].[Li+].[Li+].[Li+]
InChIInChI=1S/C6H7NO9S3.3Li/c7-6-4(18(11,12)13)1-3(17(8,9)10)2-5(6)19(14,15)16;;;/h1-2H,7H2,(H,8,9,10)(H,11,12,13)(H,14,15,16);;;/q;3*+1/p-3
InChIKeyDBFMBCXLNFVKLA-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 ≤ 500351.12
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

dilithium;2-aminobenzene-1,3-disulfonate
CID 101305541
diazanium;7-aminonaphthalene-1,3,6-trisulfonate
CID 139595142
dipotassium;6-aminonaphthalene-1,3-disulfonate
CID 2762591
CID 6451277
CID 6451277
trisodium;2-acetylbenzene-1,3,5-trisulfonate
CID 176907358
dipotassium;4,6-diaminobenzene-1,3-disulfonate
CID 139977776
disodium;4-aminonaphthalene-1,3-disulfonate
CID 101310208
sodium 2-amino-5-sulfobenzenesulfonate
CID 53470623
lithium 2-amino-5-chloro-3-methylbenzenesulfonate
CID 101303751
tripotassium;5-aminobenzene-1,2,4-trisulfonate
CID 101305566
bis(4-amino-3-chloro-5-methylbenzenesulfonate);nickel(2+)
CID 101303858
tripotassium;naphthalene-1,3,5-trisulfonate
CID 22486367

Frequently Asked Questions

What is the IUPAC name of trilithium;2-aminobenzene-1,3,5-trisulfonate?
The IUPAC name of trilithium;2-aminobenzene-1,3,5-trisulfonate (CID 101305556) is trilithium;2-aminobenzene-1,3,5-trisulfonate.
What is the SMILES notation for trilithium;2-aminobenzene-1,3,5-trisulfonate?
The canonical SMILES for trilithium;2-aminobenzene-1,3,5-trisulfonate is Nc1c(S(=O)(=O)[O-])cc(S(=O)(=O)[O-])cc1S(=O)(=O)[O-].[Li+].[Li+].[Li+].
What is the InChIKey of trilithium;2-aminobenzene-1,3,5-trisulfonate?
The InChIKey is DBFMBCXLNFVKLA-UHFFFAOYSA-K. The full InChI is InChI=1S/C6H7NO9S3.3Li/c7-6-4(18(11,12)13)1-3(17(8,9)10)2-5(6)19(14,15)16;;;/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 trilithium;2-aminobenzene-1,3,5-trisulfonate?
trilithium;2-aminobenzene-1,3,5-trisulfonate has a molecular weight of 351.12 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 trilithium;2-aminobenzene-1,3,5-trisulfonate is sourced from PubChem (CID 101305556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).