tris(3,4-dimethylbenzenesulfonate);indium(3+)

C24H27InO9S3 — CID 18547268

IUPACtris(3,4-dimethylbenzenesulfonate);indium(3+)
SMILESCc1ccc(S(=O)(=O)[O-])cc1C.Cc1ccc(S(=O)(=O)[O-])cc1C.Cc1ccc(S(=O)(=O)[O-])cc1C.[In+3]
InChIInChI=1S/3C8H10O3S.In/c3*1-6-3-4-8(5-7(6)2)12(9,10)11;/h3*3-5H,1-2H3,(H,9,10,11);/q;;;+3/p-3
InChIKeyJEAIXTYRMDMNEC-UHFFFAOYSA-K
MW670.49 g/mol
LogP3.24
Rot. Bonds3

About tris(3,4-dimethylbenzenesulfonate);indium(3+)

tris(3,4-dimethylbenzenesulfonate);indium(3+) (PubChem CID 18547268) has the molecular formula C24H27InO9S3 and a molecular weight of 670.49 g/mol. Its IUPAC name is tris(3,4-dimethylbenzenesulfonate);indium(3+).

Molecular Properties

Compound Nametris(3,4-dimethylbenzenesulfonate);indium(3+)
PubChem CID18547268
Molecular FormulaC24H27InO9S3
Molecular Weight670.49 g/mol
Exact Mass669.99
IUPAC Nametris(3,4-dimethylbenzenesulfonate);indium(3+)
SMILESCc1ccc(S(=O)(=O)[O-])cc1C.Cc1ccc(S(=O)(=O)[O-])cc1C.Cc1ccc(S(=O)(=O)[O-])cc1C.[In+3]
InChIInChI=1S/3C8H10O3S.In/c3*1-6-3-4-8(5-7(6)2)12(9,10)11;/h3*3-5H,1-2H3,(H,9,10,11);/q;;;+3/p-3
InChIKeyJEAIXTYRMDMNEC-UHFFFAOYSA-K
XLogP3.24
TPSA171.60 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500670.49
LogP ≤ 53.24
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

gallium tris(3,4-dimethylbenzenesulfonate)
CID 22603969
sodium 3,4,5-trimethylbenzenesulfonate
CID 20769674
silver 4-hydroxy-3-methylbenzenesulfonate
CID 174992481
1,2-dimethyl-4-methylsulfonylbenzene;ethane
CID 142336805
potassium 6,7-dimethylnaphthalene-2-sulfonate
CID 101323807
N-[2-[(3,4-dimethylphenyl)sulfonylamino]ethyl]-3,4-dimethylbenzenesulfonamide
CID 30170531
3,4-dimethylbenzenesulfonic acid;iron
CID 174654800
3,4-dimethylbenzenesulfonic acid;hydrate
CID 155773835
1,2-dimethyl-4-propan-2-ylsulfonylbenzene
CID 58551166
calcium;3,4-dimethylbenzenesulfonic acid;hydride
CID 173320059
magnesium bis(4-methylbenzenesulfonate)
CID 12011810
N-(4-chlorophenyl)-3,4-dimethylbenzenesulfonamide
CID 7985042

Frequently Asked Questions

What is the IUPAC name of tris(3,4-dimethylbenzenesulfonate);indium(3+)?
The IUPAC name of tris(3,4-dimethylbenzenesulfonate);indium(3+) (CID 18547268) is tris(3,4-dimethylbenzenesulfonate);indium(3+).
What is the SMILES notation for tris(3,4-dimethylbenzenesulfonate);indium(3+)?
The canonical SMILES for tris(3,4-dimethylbenzenesulfonate);indium(3+) is Cc1ccc(S(=O)(=O)[O-])cc1C.Cc1ccc(S(=O)(=O)[O-])cc1C.Cc1ccc(S(=O)(=O)[O-])cc1C.[In+3].
What is the InChIKey of tris(3,4-dimethylbenzenesulfonate);indium(3+)?
The InChIKey is JEAIXTYRMDMNEC-UHFFFAOYSA-K. The full InChI is InChI=1S/3C8H10O3S.In/c3*1-6-3-4-8(5-7(6)2)12(9,10)11;/h3*3-5H,1-2H3,(H,9,10,11);/q;;;+3/p-3.
What are the key properties of tris(3,4-dimethylbenzenesulfonate);indium(3+)?
tris(3,4-dimethylbenzenesulfonate);indium(3+) has a molecular weight of 670.49 g/mol, XLogP of 3.24, 3 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tris(3,4-dimethylbenzenesulfonate);indium(3+) is sourced from PubChem (CID 18547268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).