trilithium;2-[2-[2-oxo-2-(2-sulfonatophenyl)ethyl]sulfonylazanidylsulfonylacetyl]benzenesulfonate

C16H12Li3NO12S4 — CID 102181568

IUPACtrilithium;2-[2-[2-oxo-2-(2-sulfonatophenyl)ethyl]sulfonylazanidylsulfonylacetyl]benzenesulfonate
SMILESO=C(CS(=O)(=O)[N-]S(=O)(=O)CC(=O)c1ccccc1S(=O)(=O)[O-])c1ccccc1S(=O)(=O)[O-].[Li+].[Li+].[Li+]
InChIInChI=1S/C16H14NO12S4.3Li/c18-13(11-5-1-3-7-15(11)32(24,25)26)9-30(20,21)17-31(22,23)10-14(19)12-6-2-4-8-16(12)33(27,28)29;;;/h1-8H,9-10H2,(H,24,25,26)(H,27,28,29);;;/q-1;3*+1/p-2
InChIKeyQCXOAQBDUUJCCX-UHFFFAOYSA-L
MW559.36 g/mol
LogP-9.39
Rot. Bonds10

About trilithium;2-[2-[2-oxo-2-(2-sulfonatophenyl)ethyl]sulfonylazanidylsulfonylacetyl]benzenesulfonate

trilithium;2-[2-[2-oxo-2-(2-sulfonatophenyl)ethyl]sulfonylazanidylsulfonylacetyl]benzenesulfonate (PubChem CID 102181568) has the molecular formula C16H12Li3NO12S4 and a molecular weight of 559.36 g/mol. Its IUPAC name is trilithium;2-[2-[2-oxo-2-(2-sulfonatophenyl)ethyl]sulfonylazanidylsulfonylacetyl]benzenesulfonate.

Molecular Properties

Compound Nametrilithium;2-[2-[2-oxo-2-(2-sulfonatophenyl)ethyl]sulfonylazanidylsulfonylacetyl]benzenesulfonate
PubChem CID102181568
Molecular FormulaC16H12Li3NO12S4
Molecular Weight559.36 g/mol
Exact Mass558.97
IUPAC Nametrilithium;2-[2-[2-oxo-2-(2-sulfonatophenyl)ethyl]sulfonylazanidylsulfonylacetyl]benzenesulfonate
SMILESO=C(CS(=O)(=O)[N-]S(=O)(=O)CC(=O)c1ccccc1S(=O)(=O)[O-])c1ccccc1S(=O)(=O)[O-].[Li+].[Li+].[Li+]
InChIInChI=1S/C16H14NO12S4.3Li/c18-13(11-5-1-3-7-15(11)32(24,25)26)9-30(20,21)17-31(22,23)10-14(19)12-6-2-4-8-16(12)33(27,28)29;;;/h1-8H,9-10H2,(H,24,25,26)(H,27,28,29);;;/q-1;3*+1/p-2
InChIKeyQCXOAQBDUUJCCX-UHFFFAOYSA-L
XLogP-9.39
TPSA230.92 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500559.36
LogP ≤ 5-9.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Related Compounds

2-[3-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoyl]benzenesulfonate
CID 101117850
sodium 2-prop-1-en-2-ylbenzenesulfonate
CID 23706375
sodium 2-[1,3-bis(diphenylphosphanyl)propan-2-yloxycarbonyl]benzenesulfonate
CID 59163479
potassium 2-propoxycarbonylbenzenesulfonate
CID 87060428
2-methylbenzenesulfonate;tetramethylphosphanium
CID 22725746
disodium;2-[1,2-diisothiocyanato-2-(2-sulfonatophenyl)ethenyl]benzenesulfonate
CID 87072457
tetrasodium bis(2-[2-amino-2-(2-sulfonatophenyl)ethenyl]benzenesulfonate)
CID 173446389
sodium;hydrogen sulfate;phthalic acid
CID 161196776
2-chlorobenzenesulfonate;rubidium(1+)
CID 139842295
triazanium;3-sulfonatophthalate
CID 172692318
tricalcium;bis(naphthalene-1-sulfonate);dicarbonate
CID 173383364
magnesium bis(2-sulfobenzoate)
CID 141193251

Frequently Asked Questions

What is the IUPAC name of trilithium;2-[2-[2-oxo-2-(2-sulfonatophenyl)ethyl]sulfonylazanidylsulfonylacetyl]benzenesulfonate?
The IUPAC name of trilithium;2-[2-[2-oxo-2-(2-sulfonatophenyl)ethyl]sulfonylazanidylsulfonylacetyl]benzenesulfonate (CID 102181568) is trilithium;2-[2-[2-oxo-2-(2-sulfonatophenyl)ethyl]sulfonylazanidylsulfonylacetyl]benzenesulfonate.
What is the SMILES notation for trilithium;2-[2-[2-oxo-2-(2-sulfonatophenyl)ethyl]sulfonylazanidylsulfonylacetyl]benzenesulfonate?
The canonical SMILES for trilithium;2-[2-[2-oxo-2-(2-sulfonatophenyl)ethyl]sulfonylazanidylsulfonylacetyl]benzenesulfonate is O=C(CS(=O)(=O)[N-]S(=O)(=O)CC(=O)c1ccccc1S(=O)(=O)[O-])c1ccccc1S(=O)(=O)[O-].[Li+].[Li+].[Li+].
What is the InChIKey of trilithium;2-[2-[2-oxo-2-(2-sulfonatophenyl)ethyl]sulfonylazanidylsulfonylacetyl]benzenesulfonate?
The InChIKey is QCXOAQBDUUJCCX-UHFFFAOYSA-L. The full InChI is InChI=1S/C16H14NO12S4.3Li/c18-13(11-5-1-3-7-15(11)32(24,25)26)9-30(20,21)17-31(22,23)10-14(19)12-6-2-4-8-16(12)33(27,28)29;;;/h1-8H,9-10H2,(H,24,25,26)(H,27,28,29);;;/q-1;3*+1/p-2.
What are the key properties of trilithium;2-[2-[2-oxo-2-(2-sulfonatophenyl)ethyl]sulfonylazanidylsulfonylacetyl]benzenesulfonate?
trilithium;2-[2-[2-oxo-2-(2-sulfonatophenyl)ethyl]sulfonylazanidylsulfonylacetyl]benzenesulfonate has a molecular weight of 559.36 g/mol, XLogP of -9.39, 10 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for trilithium;2-[2-[2-oxo-2-(2-sulfonatophenyl)ethyl]sulfonylazanidylsulfonylacetyl]benzenesulfonate is sourced from PubChem (CID 102181568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).