ruthenium(3+);tris(2,3,4-trimethylbenzenesulfonate);hexahydrate

C27H45O15RuS3 — CID 141027076

IUPACruthenium(3+);tris(2,3,4-trimethylbenzenesulfonate);hexahydrate
SMILESCc1ccc(S(=O)(=O)[O-])c(C)c1C.Cc1ccc(S(=O)(=O)[O-])c(C)c1C.Cc1ccc(S(=O)(=O)[O-])c(C)c1C.O.O.O.O.O.O.[Ru+3]
InChIInChI=1S/3C9H12O3S.6H2O.Ru/c3*1-6-4-5-9(13(10,11)12)8(3)7(6)2;;;;;;;/h3*4-5H,1-3H3,(H,10,11,12);6*1H2;/q;;;;;;;;;+3/p-3
InChIKeyPGGMEYJBRJYUTD-UHFFFAOYSA-K
MW806.91 g/mol
LogP-0.40
Rot. Bonds3

About ruthenium(3+);tris(2,3,4-trimethylbenzenesulfonate);hexahydrate

ruthenium(3+);tris(2,3,4-trimethylbenzenesulfonate);hexahydrate (PubChem CID 141027076) has the molecular formula C27H45O15RuS3 and a molecular weight of 806.91 g/mol. Its IUPAC name is ruthenium(3+);tris(2,3,4-trimethylbenzenesulfonate);hexahydrate.

Molecular Properties

Compound Nameruthenium(3+);tris(2,3,4-trimethylbenzenesulfonate);hexahydrate
PubChem CID141027076
Molecular FormulaC27H45O15RuS3
Molecular Weight806.91 g/mol
Exact Mass807.10
IUPAC Nameruthenium(3+);tris(2,3,4-trimethylbenzenesulfonate);hexahydrate
SMILESCc1ccc(S(=O)(=O)[O-])c(C)c1C.Cc1ccc(S(=O)(=O)[O-])c(C)c1C.Cc1ccc(S(=O)(=O)[O-])c(C)c1C.O.O.O.O.O.O.[Ru+3]
InChIInChI=1S/3C9H12O3S.6H2O.Ru/c3*1-6-4-5-9(13(10,11)12)8(3)7(6)2;;;;;;;/h3*4-5H,1-3H3,(H,10,11,12);6*1H2;/q;;;;;;;;;+3/p-3
InChIKeyPGGMEYJBRJYUTD-UHFFFAOYSA-K
XLogP-0.40
TPSA360.60 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500806.91
LogP ≤ 5-0.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

disodium;4-carboxy-2,3-dimethylbenzenesulfonate;2,3,4-trimethylbenzenesulfonate
CID 171775493
pyrazin-1-ium-1-amine;2,3,4-trimethylbenzenesulfonate
CID 87356908
bis(dimethyl(phenyl)sulfanium);trifluoromethanesulfonate;2,3,4-trimethylbenzenesulfonate
CID 159165480
CID 6366018
CID 6366018
diaminomethylideneazanium;2-methylbenzenesulfonate;1,2,3,4-tetramethylbenzene
CID 139118117
disodium;2-hydroxy-3-methylbenzene-1,4-disulfonate
CID 118522856
sodium 2-dodecyl-3,4-dimethylbenzenesulfonate
CID 23707138
calcium bis(3,4-dimethyl-2-octadecylbenzenesulfonate)
CID 170847469
4,5-dimethylnaphthalene-1-sulfonate
CID 54458023
cesium 2,5-dimethylbenzenesulfonate
CID 100951961
aluminum;3,4-dimethyl-2-oxidobenzenesulfonate;2,3-dimethyl-6-sulfophenolate;2-hydroxy-3,4-dimethylbenzenesulfonic acid
CID 170846075
tris(4-amino-3-chloro-2-methylbenzenesulfonate);nickel(3+)
CID 101303887

Frequently Asked Questions

What is the IUPAC name of ruthenium(3+);tris(2,3,4-trimethylbenzenesulfonate);hexahydrate?
The IUPAC name of ruthenium(3+);tris(2,3,4-trimethylbenzenesulfonate);hexahydrate (CID 141027076) is ruthenium(3+);tris(2,3,4-trimethylbenzenesulfonate);hexahydrate.
What is the SMILES notation for ruthenium(3+);tris(2,3,4-trimethylbenzenesulfonate);hexahydrate?
The canonical SMILES for ruthenium(3+);tris(2,3,4-trimethylbenzenesulfonate);hexahydrate is Cc1ccc(S(=O)(=O)[O-])c(C)c1C.Cc1ccc(S(=O)(=O)[O-])c(C)c1C.Cc1ccc(S(=O)(=O)[O-])c(C)c1C.O.O.O.O.O.O.[Ru+3].
What is the InChIKey of ruthenium(3+);tris(2,3,4-trimethylbenzenesulfonate);hexahydrate?
The InChIKey is PGGMEYJBRJYUTD-UHFFFAOYSA-K. The full InChI is InChI=1S/3C9H12O3S.6H2O.Ru/c3*1-6-4-5-9(13(10,11)12)8(3)7(6)2;;;;;;;/h3*4-5H,1-3H3,(H,10,11,12);6*1H2;/q;;;;;;;;;+3/p-3.
What are the key properties of ruthenium(3+);tris(2,3,4-trimethylbenzenesulfonate);hexahydrate?
ruthenium(3+);tris(2,3,4-trimethylbenzenesulfonate);hexahydrate has a molecular weight of 806.91 g/mol, XLogP of -0.40, 3 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ruthenium(3+);tris(2,3,4-trimethylbenzenesulfonate);hexahydrate is sourced from PubChem (CID 141027076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).