bis-(4-methylphenyl)sulfonyloxybismuthanyl 4-methylbenzenesulfonate

C21H21BiO9S3 — CID 140663364

IUPACbis-(4-methylphenyl)sulfonyloxybismuthanyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)O[Bi](OS(=O)(=O)c2ccc(C)cc2)OS(=O)(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/3C7H8O3S.Bi/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
InChIKeyMKJZCTBDSBFQFT-UHFFFAOYSA-K
MW722.57 g/mol
LogP3.11
Rot. Bonds9

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

bis-(4-methylphenyl)sulfonyloxybismuthanyl 4-methylbenzenesulfonate (PubChem CID 140663364) has the molecular formula C21H21BiO9S3 and a molecular weight of 722.57 g/mol. Its IUPAC name is bis-(4-methylphenyl)sulfonyloxybismuthanyl 4-methylbenzenesulfonate.

Molecular Properties

Compound Namebis-(4-methylphenyl)sulfonyloxybismuthanyl 4-methylbenzenesulfonate
PubChem CID140663364
Molecular FormulaC21H21BiO9S3
Molecular Weight722.57 g/mol
Exact Mass722.02
IUPAC Namebis-(4-methylphenyl)sulfonyloxybismuthanyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)O[Bi](OS(=O)(=O)c2ccc(C)cc2)OS(=O)(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/3C7H8O3S.Bi/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
InChIKeyMKJZCTBDSBFQFT-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 ≤ 500722.57
LogP ≤ 53.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Related Compounds

(4-methylphenyl)sulfonyl sulfate
CID 23103740
methyl 4-methylbenzenesulfonate;hydrofluoride
CID 158630886
methyl 4-methylbenzenesulfonate;phosphane
CID 87524862
amino 4-methylbenzenesulfonate
CID 10965249
methyl 4-methylbenzenesulfonate;zinc
CID 174756808
methanidyl 4-methylbenzenesulfonate;rutherfordium
CID 169042179
bis-(4-methylphenyl)sulfonyloxystibanyl 4-methylbenzenesulfonate
CID 16703717
deuteriomethyl 4-methylbenzenesulfonate
CID 129134824
1-(4-methylphenyl)sulfonyloxyethyl 4-methylbenzenesulfonate
CID 54380954
silyloxy 4-methylbenzenesulfonate
CID 131716836
methyl methanesulfonate;bis(methyl 4-methylbenzenesulfonate)
CID 159322206
perchloryl 4-methylbenzenesulfonate
CID 87266305

Frequently Asked Questions

What is the IUPAC name of bis-(4-methylphenyl)sulfonyloxybismuthanyl 4-methylbenzenesulfonate?
The IUPAC name of bis-(4-methylphenyl)sulfonyloxybismuthanyl 4-methylbenzenesulfonate (CID 140663364) is bis-(4-methylphenyl)sulfonyloxybismuthanyl 4-methylbenzenesulfonate.
What is the SMILES notation for bis-(4-methylphenyl)sulfonyloxybismuthanyl 4-methylbenzenesulfonate?
The canonical SMILES for bis-(4-methylphenyl)sulfonyloxybismuthanyl 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)O[Bi](OS(=O)(=O)c2ccc(C)cc2)OS(=O)(=O)c2ccc(C)cc2)cc1.
What is the InChIKey of bis-(4-methylphenyl)sulfonyloxybismuthanyl 4-methylbenzenesulfonate?
The InChIKey is MKJZCTBDSBFQFT-UHFFFAOYSA-K. The full InChI is InChI=1S/3C7H8O3S.Bi/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)sulfonyloxybismuthanyl 4-methylbenzenesulfonate?
bis-(4-methylphenyl)sulfonyloxybismuthanyl 4-methylbenzenesulfonate has a molecular weight of 722.57 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)sulfonyloxybismuthanyl 4-methylbenzenesulfonate is sourced from PubChem (CID 140663364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).