bis(butan-2-ylsulfonyloxy)bismuthanyl butane-2-sulfonate

C12H27BiO9S3 — CID 139949440

IUPACbis(butan-2-ylsulfonyloxy)bismuthanyl butane-2-sulfonate
SMILESCCC(C)S(=O)(=O)O[Bi](OS(=O)(=O)C(C)CC)OS(=O)(=O)C(C)CC
InChIInChI=1S/3C4H10O3S.Bi/c3*1-3-4(2)8(5,6)7;/h3*4H,3H2,1-2H3,(H,5,6,7);/q;;;+3/p-3
InChIKeyFRMCUAZXYRYBSP-UHFFFAOYSA-K
MW620.52 g/mol
LogP1.41
Rot. Bonds12

About bis(butan-2-ylsulfonyloxy)bismuthanyl butane-2-sulfonate

bis(butan-2-ylsulfonyloxy)bismuthanyl butane-2-sulfonate (PubChem CID 139949440) has the molecular formula C12H27BiO9S3 and a molecular weight of 620.52 g/mol. Its IUPAC name is bis(butan-2-ylsulfonyloxy)bismuthanyl butane-2-sulfonate.

Molecular Properties

Compound Namebis(butan-2-ylsulfonyloxy)bismuthanyl butane-2-sulfonate
PubChem CID139949440
Molecular FormulaC12H27BiO9S3
Molecular Weight620.52 g/mol
Exact Mass620.06
IUPAC Namebis(butan-2-ylsulfonyloxy)bismuthanyl butane-2-sulfonate
SMILESCCC(C)S(=O)(=O)O[Bi](OS(=O)(=O)C(C)CC)OS(=O)(=O)C(C)CC
InChIInChI=1S/3C4H10O3S.Bi/c3*1-3-4(2)8(5,6)7;/h3*4H,3H2,1-2H3,(H,5,6,7);/q;;;+3/p-3
InChIKeyFRMCUAZXYRYBSP-UHFFFAOYSA-K
XLogP1.41
TPSA130.11 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500620.52
LogP ≤ 51.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Related Compounds

sulfo butane-2-sulfonate
CID 175236017
sulfino butane-2-sulfonate
CID 91164516
(2R)-butane-2-sulfonic acid
CID 46398806
butan-2-yl(triethyl)-λ4-sulfane
CID 154937143
CID 87069248
CID 87069248
[(2R)-butan-2-yl]-imino-methyl-oxo-λ6-sulfane
CID 125456687
3-methylpentan-2-ylsulfonyl 3-methylpentane-2-sulfonate
CID 87941815
2,3-dimethyl-1-propan-2-ylsulfonylpentane
CID 166894384
ethyl 2-[(2S)-butan-2-yl]sulfonyl-2-methylpropanoate
CID 59253287
4-butan-2-ylsulfonylheptane
CID 140508909
3-butan-2-ylsulfonyloxypropyl 2-methylprop-2-enoate
CID 174805251
1-(2,3-dimethylpentylsulfonyl)-2,3-dimethylpentane
CID 88834711

Frequently Asked Questions

What is the IUPAC name of bis(butan-2-ylsulfonyloxy)bismuthanyl butane-2-sulfonate?
The IUPAC name of bis(butan-2-ylsulfonyloxy)bismuthanyl butane-2-sulfonate (CID 139949440) is bis(butan-2-ylsulfonyloxy)bismuthanyl butane-2-sulfonate.
What is the SMILES notation for bis(butan-2-ylsulfonyloxy)bismuthanyl butane-2-sulfonate?
The canonical SMILES for bis(butan-2-ylsulfonyloxy)bismuthanyl butane-2-sulfonate is CCC(C)S(=O)(=O)O[Bi](OS(=O)(=O)C(C)CC)OS(=O)(=O)C(C)CC.
What is the InChIKey of bis(butan-2-ylsulfonyloxy)bismuthanyl butane-2-sulfonate?
The InChIKey is FRMCUAZXYRYBSP-UHFFFAOYSA-K. The full InChI is InChI=1S/3C4H10O3S.Bi/c3*1-3-4(2)8(5,6)7;/h3*4H,3H2,1-2H3,(H,5,6,7);/q;;;+3/p-3.
What are the key properties of bis(butan-2-ylsulfonyloxy)bismuthanyl butane-2-sulfonate?
bis(butan-2-ylsulfonyloxy)bismuthanyl butane-2-sulfonate has a molecular weight of 620.52 g/mol, XLogP of 1.41, 12 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for bis(butan-2-ylsulfonyloxy)bismuthanyl butane-2-sulfonate is sourced from PubChem (CID 139949440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).