bis-(4-methylphenyl)sulfonyloxystibanyl 4-methylbenzenesulfonate

C21H21O9S3Sb — CID 16703717

IUPACbis-(4-methylphenyl)sulfonyloxystibanyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)O[Sb](OS(=O)(=O)c2ccc(C)cc2)OS(=O)(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/3C7H8O3S.Sb/c3*1-6-2-4-7(5-3-6)11(8,9)10;/h3*2-5H,1H3,(H,8,9,10);/q;;;+3/p-3
InChIKeySHXXPUOHIKESCB-UHFFFAOYSA-K
MW635.35 g/mol
LogP3.11
Rot. Bonds9

About bis-(4-methylphenyl)sulfonyloxystibanyl 4-methylbenzenesulfonate

bis-(4-methylphenyl)sulfonyloxystibanyl 4-methylbenzenesulfonate (PubChem CID 16703717) has the molecular formula C21H21O9S3Sb and a molecular weight of 635.35 g/mol. Its IUPAC name is bis-(4-methylphenyl)sulfonyloxystibanyl 4-methylbenzenesulfonate.

Molecular Properties

Compound Namebis-(4-methylphenyl)sulfonyloxystibanyl 4-methylbenzenesulfonate
PubChem CID16703717
Molecular FormulaC21H21O9S3Sb
Molecular Weight635.35 g/mol
Exact Mass633.94
IUPAC Namebis-(4-methylphenyl)sulfonyloxystibanyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)O[Sb](OS(=O)(=O)c2ccc(C)cc2)OS(=O)(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/3C7H8O3S.Sb/c3*1-6-2-4-7(5-3-6)11(8,9)10;/h3*2-5H,1H3,(H,8,9,10);/q;;;+3/p-3
InChIKeySHXXPUOHIKESCB-UHFFFAOYSA-K
XLogP3.11
TPSA130.11 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500635.35
LogP ≤ 53.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

silyloxy 4-methylbenzenesulfonate
CID 131716836
methyl 4-methylbenzenesulfonate;hydrofluoride
CID 158630886
methyl 4-methylbenzenesulfonate;phosphane
CID 87524862
amino 4-methylbenzenesulfonate
CID 10965249
methyl 4-methylbenzenesulfonate;zinc
CID 174756808
(trichloro-lambda4-tellanyl) 4-methylbenzenesulfonate
CID 14508313
methanidyl 4-methylbenzenesulfonate;rutherfordium
CID 169042179
(4-methylphenyl)sulfonyl sulfate
CID 23103740
bis-(4-methylphenyl)sulfonyloxybismuthanyl 4-methylbenzenesulfonate
CID 140663364
(methoxyamino) 4-methylbenzenesulfonate
CID 175159749
perchloryl 4-methylbenzenesulfonate
CID 87266305
deuteriomethyl 4-methylbenzenesulfonate
CID 129134824

Frequently Asked Questions

What is the IUPAC name of bis-(4-methylphenyl)sulfonyloxystibanyl 4-methylbenzenesulfonate?
The IUPAC name of bis-(4-methylphenyl)sulfonyloxystibanyl 4-methylbenzenesulfonate (CID 16703717) is bis-(4-methylphenyl)sulfonyloxystibanyl 4-methylbenzenesulfonate.
What is the SMILES notation for bis-(4-methylphenyl)sulfonyloxystibanyl 4-methylbenzenesulfonate?
The canonical SMILES for bis-(4-methylphenyl)sulfonyloxystibanyl 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)O[Sb](OS(=O)(=O)c2ccc(C)cc2)OS(=O)(=O)c2ccc(C)cc2)cc1.
What is the InChIKey of bis-(4-methylphenyl)sulfonyloxystibanyl 4-methylbenzenesulfonate?
The InChIKey is SHXXPUOHIKESCB-UHFFFAOYSA-K. The full InChI is InChI=1S/3C7H8O3S.Sb/c3*1-6-2-4-7(5-3-6)11(8,9)10;/h3*2-5H,1H3,(H,8,9,10);/q;;;+3/p-3.
What are the key properties of bis-(4-methylphenyl)sulfonyloxystibanyl 4-methylbenzenesulfonate?
bis-(4-methylphenyl)sulfonyloxystibanyl 4-methylbenzenesulfonate has a molecular weight of 635.35 g/mol, XLogP of 3.11, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for bis-(4-methylphenyl)sulfonyloxystibanyl 4-methylbenzenesulfonate is sourced from PubChem (CID 16703717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).