aluminum tris(2,3-dimethylnaphthalene-1-sulfonate)

C36H33AlO9S3 — CID 102601473

IUPACaluminum tris(2,3-dimethylnaphthalene-1-sulfonate)
SMILESCc1cc2ccccc2c(S(=O)(=O)[O-])c1C.Cc1cc2ccccc2c(S(=O)(=O)[O-])c1C.Cc1cc2ccccc2c(S(=O)(=O)[O-])c1C.[Al+3]
InChIInChI=1S/3C12H12O3S.Al/c3*1-8-7-10-5-3-4-6-11(10)12(9(8)2)16(13,14)15;/h3*3-7H,1-2H3,(H,13,14,15);/q;;;+3/p-3
InChIKeyXLYCRIMUZNACND-UHFFFAOYSA-K
MW732.83 g/mol
LogP6.70
Rot. Bonds3

About aluminum tris(2,3-dimethylnaphthalene-1-sulfonate)

aluminum tris(2,3-dimethylnaphthalene-1-sulfonate) (PubChem CID 102601473) has the molecular formula C36H33AlO9S3 and a molecular weight of 732.83 g/mol. Its IUPAC name is aluminum tris(2,3-dimethylnaphthalene-1-sulfonate).

Molecular Properties

Compound Namealuminum tris(2,3-dimethylnaphthalene-1-sulfonate)
PubChem CID102601473
Molecular FormulaC36H33AlO9S3
Molecular Weight732.83 g/mol
Exact Mass732.11
IUPAC Namealuminum tris(2,3-dimethylnaphthalene-1-sulfonate)
SMILESCc1cc2ccccc2c(S(=O)(=O)[O-])c1C.Cc1cc2ccccc2c(S(=O)(=O)[O-])c1C.Cc1cc2ccccc2c(S(=O)(=O)[O-])c1C.[Al+3]
InChIInChI=1S/3C12H12O3S.Al/c3*1-8-7-10-5-3-4-6-11(10)12(9(8)2)16(13,14)15;/h3*3-7H,1-2H3,(H,13,14,15);/q;;;+3/p-3
InChIKeyXLYCRIMUZNACND-UHFFFAOYSA-K
XLogP6.70
TPSA171.60 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500732.83
LogP ≤ 56.70
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

potassium 1,3-dimethylnaphthalene-2-sulfonate
CID 23717173
disodium;3-methyl-2-[(3-methyl-1-sulfonatonaphthalen-2-yl)methyl]naphthalene-1-sulfonate
CID 175893020
disodium;3-tert-butylnaphthalene-1,2-disulfonate
CID 118006346
3-methylnaphthalene-1-sulfonate
CID 59366561
N,N-diethyl-3-methyl-1-methylsulfonylnaphthalen-2-amine
CID 14909498
3-nitronaphthalene-1,2-disulfonate
CID 23504320
disodium;2-aminonaphthalene-1,3-disulfonate
CID 101310222
lithium 2,3-di(undecyl)naphthalene-1-sulfonate
CID 139620660
tris(naphthalene-1,2-disulfonate);bis(neodymium(3+))
CID 141227115
2-bromonaphthalene-1-sulfonate
CID 4608658
1,2,3-tris(methylsulfonyl)naphthalene
CID 175594976
dicalcium;tetrakis(2,3-di(nonyl)naphthalene-1-sulfonate)
CID 139618669

Frequently Asked Questions

What is the IUPAC name of aluminum tris(2,3-dimethylnaphthalene-1-sulfonate)?
The IUPAC name of aluminum tris(2,3-dimethylnaphthalene-1-sulfonate) (CID 102601473) is aluminum tris(2,3-dimethylnaphthalene-1-sulfonate).
What is the SMILES notation for aluminum tris(2,3-dimethylnaphthalene-1-sulfonate)?
The canonical SMILES for aluminum tris(2,3-dimethylnaphthalene-1-sulfonate) is Cc1cc2ccccc2c(S(=O)(=O)[O-])c1C.Cc1cc2ccccc2c(S(=O)(=O)[O-])c1C.Cc1cc2ccccc2c(S(=O)(=O)[O-])c1C.[Al+3].
What is the InChIKey of aluminum tris(2,3-dimethylnaphthalene-1-sulfonate)?
The InChIKey is XLYCRIMUZNACND-UHFFFAOYSA-K. The full InChI is InChI=1S/3C12H12O3S.Al/c3*1-8-7-10-5-3-4-6-11(10)12(9(8)2)16(13,14)15;/h3*3-7H,1-2H3,(H,13,14,15);/q;;;+3/p-3.
What are the key properties of aluminum tris(2,3-dimethylnaphthalene-1-sulfonate)?
aluminum tris(2,3-dimethylnaphthalene-1-sulfonate) has a molecular weight of 732.83 g/mol, XLogP of 6.70, 3 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for aluminum tris(2,3-dimethylnaphthalene-1-sulfonate) is sourced from PubChem (CID 102601473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).