1,1,1,2,2,3,3,4,4-nonafluoro-4-[1,1,3,3,4,4,4-heptafluorobutylsulfonyl(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)methyl]sulfonylbutane

C13H3F25O6S3 — CID 59409387

IUPAC1,1,1,2,2,3,3,4,4-nonafluoro-4-[1,1,3,3,4,4,4-heptafluorobutylsulfonyl(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)methyl]sulfonylbutane
SMILESO=S(=O)(C(S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C(F)(F)CC(F)(F)C(F)(F)F
InChIInChI=1S/C13H3F25O6S3/c14-3(15,9(26,27)28)1-4(16,17)45(39,40)2(46(41,42)12(35,36)7(22,23)5(18,19)10(29,30)31)47(43,44)13(37,38)8(24,25)6(20,21)11(32,33)34/h2H,1H2
InChIKeyLROATFQZEBDRRH-UHFFFAOYSA-N
MW826.31 g/mol
LogP6.55
Rot. Bonds12

About 1,1,1,2,2,3,3,4,4-nonafluoro-4-[1,1,3,3,4,4,4-heptafluorobutylsulfonyl(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)methyl]sulfonylbutane

1,1,1,2,2,3,3,4,4-nonafluoro-4-[1,1,3,3,4,4,4-heptafluorobutylsulfonyl(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)methyl]sulfonylbutane (PubChem CID 59409387) has the molecular formula C13H3F25O6S3 and a molecular weight of 826.31 g/mol. Its IUPAC name is 1,1,1,2,2,3,3,4,4-nonafluoro-4-[1,1,3,3,4,4,4-heptafluorobutylsulfonyl(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)methyl]sulfonylbutane.

Molecular Properties

Compound Name1,1,1,2,2,3,3,4,4-nonafluoro-4-[1,1,3,3,4,4,4-heptafluorobutylsulfonyl(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)methyl]sulfonylbutane
PubChem CID59409387
Molecular FormulaC13H3F25O6S3
Molecular Weight826.31 g/mol
Exact Mass825.87
IUPAC Name1,1,1,2,2,3,3,4,4-nonafluoro-4-[1,1,3,3,4,4,4-heptafluorobutylsulfonyl(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)methyl]sulfonylbutane
SMILESO=S(=O)(C(S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C(F)(F)CC(F)(F)C(F)(F)F
InChIInChI=1S/C13H3F25O6S3/c14-3(15,9(26,27)28)1-4(16,17)45(39,40)2(46(41,42)12(35,36)7(22,23)5(18,19)10(29,30)31)47(43,44)13(37,38)8(24,25)6(20,21)11(32,33)34/h2H,1H2
InChIKeyLROATFQZEBDRRH-UHFFFAOYSA-N
XLogP6.55
TPSA102.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500826.31
LogP ≤ 56.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 1,1,1,2,2,3,3,4,4-nonafluoro-4-[1,1,3,3,4,4,4-heptafluorobutylsulfonyl(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)methyl]sulfonylbutane with MolForge

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Related Compounds

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1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexane-1-sulfonic acid;zirconium
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2-amino-2-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfonyl)acetic acid
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1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonylphosphane
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potassium 3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecane-1-sulfonate
CID 162396533
1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluoro-N-iodo-N-(1,1,2,2,3,3,4,4,5,5,6-undecafluorohexylsulfonyl)hexane-1-sulfonamide
CID 166980155
1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,15,15,16,16,17,17,17-pentatriacontafluoroheptadecane-1-sulfonate
CID 23533140
1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-henicosafluorodecane-1-sulfonyl chloride
CID 22623361
1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonic acid;stibane
CID 173196652
potassium 1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonylazanide
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Frequently Asked Questions

What is the IUPAC name of 1,1,1,2,2,3,3,4,4-nonafluoro-4-[1,1,3,3,4,4,4-heptafluorobutylsulfonyl(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)methyl]sulfonylbutane?
The IUPAC name of 1,1,1,2,2,3,3,4,4-nonafluoro-4-[1,1,3,3,4,4,4-heptafluorobutylsulfonyl(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)methyl]sulfonylbutane (CID 59409387) is 1,1,1,2,2,3,3,4,4-nonafluoro-4-[1,1,3,3,4,4,4-heptafluorobutylsulfonyl(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)methyl]sulfonylbutane.
What is the SMILES notation for 1,1,1,2,2,3,3,4,4-nonafluoro-4-[1,1,3,3,4,4,4-heptafluorobutylsulfonyl(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)methyl]sulfonylbutane?
The canonical SMILES for 1,1,1,2,2,3,3,4,4-nonafluoro-4-[1,1,3,3,4,4,4-heptafluorobutylsulfonyl(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)methyl]sulfonylbutane is O=S(=O)(C(S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C(F)(F)CC(F)(F)C(F)(F)F.
What is the InChIKey of 1,1,1,2,2,3,3,4,4-nonafluoro-4-[1,1,3,3,4,4,4-heptafluorobutylsulfonyl(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)methyl]sulfonylbutane?
The InChIKey is LROATFQZEBDRRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H3F25O6S3/c14-3(15,9(26,27)28)1-4(16,17)45(39,40)2(46(41,42)12(35,36)7(22,23)5(18,19)10(29,30)31)47(43,44)13(37,38)8(24,25)6(20,21)11(32,33)34/h2H,1H2.
What are the key properties of 1,1,1,2,2,3,3,4,4-nonafluoro-4-[1,1,3,3,4,4,4-heptafluorobutylsulfonyl(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)methyl]sulfonylbutane?
1,1,1,2,2,3,3,4,4-nonafluoro-4-[1,1,3,3,4,4,4-heptafluorobutylsulfonyl(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)methyl]sulfonylbutane has a molecular weight of 826.31 g/mol, XLogP of 6.55, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1,2,2,3,3,4,4-nonafluoro-4-[1,1,3,3,4,4,4-heptafluorobutylsulfonyl(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)methyl]sulfonylbutane is sourced from PubChem (CID 59409387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).