bis(propan-2-yloxymethylsulfonyloxy)alumanyl propan-2-yloxymethanesulfonate

C12H27AlO12S3 — CID 140999765

IUPACbis(propan-2-yloxymethylsulfonyloxy)alumanyl propan-2-yloxymethanesulfonate
SMILESCC(C)OCS(=O)(=O)O[Al](OS(=O)(=O)COC(C)C)OS(=O)(=O)COC(C)C
InChIInChI=1S/3C4H10O4S.Al/c3*1-4(2)8-3-9(5,6)7;/h3*4H,3H2,1-2H3,(H,5,6,7);/q;;;+3/p-3
InChIKeySJZZGBXIOQMLBT-UHFFFAOYSA-K
MW486.52 g/mol
LogP0.16
Rot. Bonds15

About bis(propan-2-yloxymethylsulfonyloxy)alumanyl propan-2-yloxymethanesulfonate

bis(propan-2-yloxymethylsulfonyloxy)alumanyl propan-2-yloxymethanesulfonate (PubChem CID 140999765) has the molecular formula C12H27AlO12S3 and a molecular weight of 486.52 g/mol. Its IUPAC name is bis(propan-2-yloxymethylsulfonyloxy)alumanyl propan-2-yloxymethanesulfonate.

Molecular Properties

Compound Namebis(propan-2-yloxymethylsulfonyloxy)alumanyl propan-2-yloxymethanesulfonate
PubChem CID140999765
Molecular FormulaC12H27AlO12S3
Molecular Weight486.52 g/mol
Exact Mass486.05
IUPAC Namebis(propan-2-yloxymethylsulfonyloxy)alumanyl propan-2-yloxymethanesulfonate
SMILESCC(C)OCS(=O)(=O)O[Al](OS(=O)(=O)COC(C)C)OS(=O)(=O)COC(C)C
InChIInChI=1S/3C4H10O4S.Al/c3*1-4(2)8-3-9(5,6)7;/h3*4H,3H2,1-2H3,(H,5,6,7);/q;;;+3/p-3
InChIKeySJZZGBXIOQMLBT-UHFFFAOYSA-K
XLogP0.16
TPSA157.80 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds15
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.52
LogP ≤ 50.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

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Frequently Asked Questions

What is the IUPAC name of bis(propan-2-yloxymethylsulfonyloxy)alumanyl propan-2-yloxymethanesulfonate?
The IUPAC name of bis(propan-2-yloxymethylsulfonyloxy)alumanyl propan-2-yloxymethanesulfonate (CID 140999765) is bis(propan-2-yloxymethylsulfonyloxy)alumanyl propan-2-yloxymethanesulfonate.
What is the SMILES notation for bis(propan-2-yloxymethylsulfonyloxy)alumanyl propan-2-yloxymethanesulfonate?
The canonical SMILES for bis(propan-2-yloxymethylsulfonyloxy)alumanyl propan-2-yloxymethanesulfonate is CC(C)OCS(=O)(=O)O[Al](OS(=O)(=O)COC(C)C)OS(=O)(=O)COC(C)C.
What is the InChIKey of bis(propan-2-yloxymethylsulfonyloxy)alumanyl propan-2-yloxymethanesulfonate?
The InChIKey is SJZZGBXIOQMLBT-UHFFFAOYSA-K. The full InChI is InChI=1S/3C4H10O4S.Al/c3*1-4(2)8-3-9(5,6)7;/h3*4H,3H2,1-2H3,(H,5,6,7);/q;;;+3/p-3.
What are the key properties of bis(propan-2-yloxymethylsulfonyloxy)alumanyl propan-2-yloxymethanesulfonate?
bis(propan-2-yloxymethylsulfonyloxy)alumanyl propan-2-yloxymethanesulfonate has a molecular weight of 486.52 g/mol, XLogP of 0.16, 15 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for bis(propan-2-yloxymethylsulfonyloxy)alumanyl propan-2-yloxymethanesulfonate is sourced from PubChem (CID 140999765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).