dicyclohexylalumanyl benzenesulfonate

C18H27AlO3S — CID 139725092

IUPACdicyclohexylalumanyl benzenesulfonate
SMILESO=S(=O)(O[Al](C1CCCCC1)C1CCCCC1)c1ccccc1
InChIInChI=1S/C6H6O3S.2C6H11.Al/c7-10(8,9)6-4-2-1-3-5-6;2*1-2-4-6-5-3-1;/h1-5H,(H,7,8,9);2*1H,2-6H2;/q;;;+1/p-1
InChIKeyFLZYPIBJMGBUTC-UHFFFAOYSA-M
MW350.46 g/mol
LogP5.05
Rot. Bonds5

About dicyclohexylalumanyl benzenesulfonate

dicyclohexylalumanyl benzenesulfonate (PubChem CID 139725092) has the molecular formula C18H27AlO3S and a molecular weight of 350.46 g/mol. Its IUPAC name is dicyclohexylalumanyl benzenesulfonate.

Molecular Properties

Compound Namedicyclohexylalumanyl benzenesulfonate
PubChem CID139725092
Molecular FormulaC18H27AlO3S
Molecular Weight350.46 g/mol
Exact Mass350.15
IUPAC Namedicyclohexylalumanyl benzenesulfonate
SMILESO=S(=O)(O[Al](C1CCCCC1)C1CCCCC1)c1ccccc1
InChIInChI=1S/C6H6O3S.2C6H11.Al/c7-10(8,9)6-4-2-1-3-5-6;2*1-2-4-6-5-3-1;/h1-5H,(H,7,8,9);2*1H,2-6H2;/q;;;+1/p-1
InChIKeyFLZYPIBJMGBUTC-UHFFFAOYSA-M
XLogP5.05
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500350.46
LogP ≤ 55.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

cyclooctyl benzenesulfonate
CID 89439910
cycloheptyliodanuidyl benzenesulfonate
CID 149232384
(2-methylcyclohexyl) benzenesulfonate
CID 12955852
(1-cyclohexyl-2-methylpropan-2-yl) benzenesulfonate
CID 174671554
(2,6-dimethylcyclohexyl) benzenesulfonate
CID 89440118
amino benzenesulfonate;zinc
CID 175523856
(3-cyclopentylphenyl) benzenesulfonate
CID 88574354
benzyl N-(benzenesulfonyl)-N-cyclohexylcarbamate
CID 100967511
cyclohexanamine;dodecyl benzenesulfonate
CID 157303151
[(3-cyanocyclononyl)methylideneamino] benzenesulfonate
CID 140887607
N-[2-(benzenesulfonamido)-1,2-dicyclohexylethyl]benzenesulfonamide
CID 67266397
cyclohexylsulfonylmethylsulfonylbenzene
CID 141082573

Frequently Asked Questions

What is the IUPAC name of dicyclohexylalumanyl benzenesulfonate?
The IUPAC name of dicyclohexylalumanyl benzenesulfonate (CID 139725092) is dicyclohexylalumanyl benzenesulfonate.
What is the SMILES notation for dicyclohexylalumanyl benzenesulfonate?
The canonical SMILES for dicyclohexylalumanyl benzenesulfonate is O=S(=O)(O[Al](C1CCCCC1)C1CCCCC1)c1ccccc1.
What is the InChIKey of dicyclohexylalumanyl benzenesulfonate?
The InChIKey is FLZYPIBJMGBUTC-UHFFFAOYSA-M. The full InChI is InChI=1S/C6H6O3S.2C6H11.Al/c7-10(8,9)6-4-2-1-3-5-6;2*1-2-4-6-5-3-1;/h1-5H,(H,7,8,9);2*1H,2-6H2;/q;;;+1/p-1.
What are the key properties of dicyclohexylalumanyl benzenesulfonate?
dicyclohexylalumanyl benzenesulfonate has a molecular weight of 350.46 g/mol, XLogP of 5.05, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for dicyclohexylalumanyl benzenesulfonate is sourced from PubChem (CID 139725092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).