bis(trifluoromethyl) hexylsulfonylmethanedisulfonate

C9H14F6O8S3 — CID 59872382

IUPACbis(trifluoromethyl) hexylsulfonylmethanedisulfonate
SMILESCCCCCCS(=O)(=O)C(S(=O)(=O)OC(F)(F)F)S(=O)(=O)OC(F)(F)F
InChIInChI=1S/C9H14F6O8S3/c1-2-3-4-5-6-24(16,17)7(25(18,19)22-8(10,11)12)26(20,21)23-9(13,14)15/h7H,2-6H2,1H3
InChIKeySZXVYKNNJGTSBA-UHFFFAOYSA-N
MW460.39 g/mol
LogP2.00
Rot. Bonds10

About bis(trifluoromethyl) hexylsulfonylmethanedisulfonate

bis(trifluoromethyl) hexylsulfonylmethanedisulfonate (PubChem CID 59872382) has the molecular formula C9H14F6O8S3 and a molecular weight of 460.39 g/mol. Its IUPAC name is bis(trifluoromethyl) hexylsulfonylmethanedisulfonate.

Molecular Properties

Compound Namebis(trifluoromethyl) hexylsulfonylmethanedisulfonate
PubChem CID59872382
Molecular FormulaC9H14F6O8S3
Molecular Weight460.39 g/mol
Exact Mass459.98
IUPAC Namebis(trifluoromethyl) hexylsulfonylmethanedisulfonate
SMILESCCCCCCS(=O)(=O)C(S(=O)(=O)OC(F)(F)F)S(=O)(=O)OC(F)(F)F
InChIInChI=1S/C9H14F6O8S3/c1-2-3-4-5-6-24(16,17)7(25(18,19)22-8(10,11)12)26(20,21)23-9(13,14)15/h7H,2-6H2,1H3
InChIKeySZXVYKNNJGTSBA-UHFFFAOYSA-N
XLogP2.00
TPSA120.88 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.39
LogP ≤ 52.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

1,1,2,2,3,3,4,4,5,5,6,6,7-Tridecafluoro-1-(1,1,2,2,3,3,4,4,5,5,6,6,7-tridecafluorooctylsulfonylmethylsulfonyl)octane
CID 18760760
1,1-Bis(trifluoromethylsulfonyl)octane
CID 23237357
1-[Bis(trifluoromethylsulfonyl)methylsulfonyl]dodecane
CID 59207634
1-[Bis(trifluoromethylsulfonyl)methylsulfonyl]-3-fluorocyclohexane
CID 59584230
CID 59584253
CID 59584253
1,2,3,4-Tetrafluoro-5-[1-(trifluoromethylsulfonyl)propylsulfonyl]cyclopentane
CID 59584260
1,2,3,4,5-Pentafluoro-6-[methylsulfonyl(trifluoromethylsulfonyl)methyl]sulfonylcyclohexane
CID 59584298
CID 59584374
CID 59584374
1-Fluoro-3-[methylsulfonyl(trifluoromethylsulfonyl)methyl]sulfonylcyclopentane
CID 59584386
1,1-Bis(trifluoromethylsulfonyl)pentane
CID 87352657
1,3-Bis(trifluoromethylsulfonyl)pentane
CID 87462805
1,4-Bis(trifluoromethylsulfonyl)pentane
CID 87838350

Frequently Asked Questions

What is the IUPAC name of bis(trifluoromethyl) hexylsulfonylmethanedisulfonate?
The IUPAC name of bis(trifluoromethyl) hexylsulfonylmethanedisulfonate (CID 59872382) is bis(trifluoromethyl) hexylsulfonylmethanedisulfonate.
What is the SMILES notation for bis(trifluoromethyl) hexylsulfonylmethanedisulfonate?
The canonical SMILES for bis(trifluoromethyl) hexylsulfonylmethanedisulfonate is CCCCCCS(=O)(=O)C(S(=O)(=O)OC(F)(F)F)S(=O)(=O)OC(F)(F)F.
What is the InChIKey of bis(trifluoromethyl) hexylsulfonylmethanedisulfonate?
The InChIKey is SZXVYKNNJGTSBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14F6O8S3/c1-2-3-4-5-6-24(16,17)7(25(18,19)22-8(10,11)12)26(20,21)23-9(13,14)15/h7H,2-6H2,1H3.
What are the key properties of bis(trifluoromethyl) hexylsulfonylmethanedisulfonate?
bis(trifluoromethyl) hexylsulfonylmethanedisulfonate has a molecular weight of 460.39 g/mol, XLogP of 2.00, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for bis(trifluoromethyl) hexylsulfonylmethanedisulfonate is sourced from PubChem (CID 59872382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).