bis(scandium(3+));tris(4-(4-sulfonatophenyl)benzenesulfonate)

C36H24O18S6Sc2 — CID 11700866

IUPACbis(scandium(3+));tris(4-(4-sulfonatophenyl)benzenesulfonate)
SMILESO=S(=O)([O-])c1ccc(-c2ccc(S(=O)(=O)[O-])cc2)cc1.O=S(=O)([O-])c1ccc(-c2ccc(S(=O)(=O)[O-])cc2)cc1.O=S(=O)([O-])c1ccc(-c2ccc(S(=O)(=O)[O-])cc2)cc1.[Sc+3].[Sc+3]
InChIInChI=1S/3C12H10O6S2.2Sc/c3*13-19(14,15)11-5-1-9(2-6-11)10-3-7-12(8-4-10)20(16,17)18;;/h3*1-8H,(H,13,14,15)(H,16,17,18);;/q;;;2*+3/p-6
InChIKeyKUOSCHQUAHLRPT-UHFFFAOYSA-H
MW1026.88 g/mol
LogP3.48
Rot. Bonds9

About bis(scandium(3+));tris(4-(4-sulfonatophenyl)benzenesulfonate)

bis(scandium(3+));tris(4-(4-sulfonatophenyl)benzenesulfonate) (PubChem CID 11700866) has the molecular formula C36H24O18S6Sc2 and a molecular weight of 1026.88 g/mol. Its IUPAC name is bis(scandium(3+));tris(4-(4-sulfonatophenyl)benzenesulfonate).

Molecular Properties

Compound Namebis(scandium(3+));tris(4-(4-sulfonatophenyl)benzenesulfonate)
PubChem CID11700866
Molecular FormulaC36H24O18S6Sc2
Molecular Weight1026.88 g/mol
Exact Mass1025.84
IUPAC Namebis(scandium(3+));tris(4-(4-sulfonatophenyl)benzenesulfonate)
SMILESO=S(=O)([O-])c1ccc(-c2ccc(S(=O)(=O)[O-])cc2)cc1.O=S(=O)([O-])c1ccc(-c2ccc(S(=O)(=O)[O-])cc2)cc1.O=S(=O)([O-])c1ccc(-c2ccc(S(=O)(=O)[O-])cc2)cc1.[Sc+3].[Sc+3]
InChIInChI=1S/3C12H10O6S2.2Sc/c3*13-19(14,15)11-5-1-9(2-6-11)10-3-7-12(8-4-10)20(16,17)18;;/h3*1-8H,(H,13,14,15)(H,16,17,18);;/q;;;2*+3/p-6
InChIKeyKUOSCHQUAHLRPT-UHFFFAOYSA-H
XLogP3.48
TPSA343.20 Ų
H-Bond Donors
H-Bond Acceptors18
Rotatable Bonds9
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001026.88
LogP ≤ 53.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

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

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Related Compounds

disodium;4-[4-(4-sulfonatophenyl)phenyl]benzenesulfonate
CID 139048064
antimony(3+);tris(4-methylbenzenesulfonate)
CID 86736930
tris(4-methylbenzenesulfonate);praseodymium(3+)
CID 102466575
magnesium bis(4-methylbenzenesulfonate)
CID 12011810
disodium;4-(4-sulfonatophenyl)sulfonylbenzenesulfonate
CID 167311689
iron(2+);bis(4-methylbenzenesulfonate);hexahydrate
CID 15911370
dimethylphosphanium;4-methylbenzenesulfonate
CID 157165393
disodium;4-methylbenzenesulfonate;chloride
CID 140666429
4-[4-[1-(4-sulfonatophenyl)pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]benzenesulfonate
CID 177393565
benzenesulfonate;thorium(4+)
CID 158251260
lithium 4-sulfanylbenzenesulfonate
CID 175339798
benzenesulfonate;cadmium(2+)
CID 22604243

Frequently Asked Questions

What is the IUPAC name of bis(scandium(3+));tris(4-(4-sulfonatophenyl)benzenesulfonate)?
The IUPAC name of bis(scandium(3+));tris(4-(4-sulfonatophenyl)benzenesulfonate) (CID 11700866) is bis(scandium(3+));tris(4-(4-sulfonatophenyl)benzenesulfonate).
What is the SMILES notation for bis(scandium(3+));tris(4-(4-sulfonatophenyl)benzenesulfonate)?
The canonical SMILES for bis(scandium(3+));tris(4-(4-sulfonatophenyl)benzenesulfonate) is O=S(=O)([O-])c1ccc(-c2ccc(S(=O)(=O)[O-])cc2)cc1.O=S(=O)([O-])c1ccc(-c2ccc(S(=O)(=O)[O-])cc2)cc1.O=S(=O)([O-])c1ccc(-c2ccc(S(=O)(=O)[O-])cc2)cc1.[Sc+3].[Sc+3].
What is the InChIKey of bis(scandium(3+));tris(4-(4-sulfonatophenyl)benzenesulfonate)?
The InChIKey is KUOSCHQUAHLRPT-UHFFFAOYSA-H. The full InChI is InChI=1S/3C12H10O6S2.2Sc/c3*13-19(14,15)11-5-1-9(2-6-11)10-3-7-12(8-4-10)20(16,17)18;;/h3*1-8H,(H,13,14,15)(H,16,17,18);;/q;;;2*+3/p-6.
What are the key properties of bis(scandium(3+));tris(4-(4-sulfonatophenyl)benzenesulfonate)?
bis(scandium(3+));tris(4-(4-sulfonatophenyl)benzenesulfonate) has a molecular weight of 1026.88 g/mol, XLogP of 3.48, 9 rotatable bonds, 0 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for bis(scandium(3+));tris(4-(4-sulfonatophenyl)benzenesulfonate) is sourced from PubChem (CID 11700866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).