1-[bis(trifluoromethylsulfonyl)methylsulfonyl]-1,1,2,2,3,3,4,4,4-nonafluorobutane

C7F15O6S3- — CID 59440478

IUPAC1-[bis(trifluoromethylsulfonyl)methylsulfonyl]-1,1,2,2,3,3,4,4,4-nonafluorobutane
SMILESO=S(=O)([C-](S(=O)(=O)C(F)(F)F)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C7F15O6S3/c8-2(9,4(12,13)14)3(10,11)5(15,16)29(23,24)1(30(25,26)6(17,18)19)31(27,28)7(20,21)22/q-1
InChIKeyLMNVREMMIAYKIE-UHFFFAOYSA-N
MW561.24 g/mol
LogP3.14
Rot. Bonds6

About 1-[bis(trifluoromethylsulfonyl)methylsulfonyl]-1,1,2,2,3,3,4,4,4-nonafluorobutane

1-[bis(trifluoromethylsulfonyl)methylsulfonyl]-1,1,2,2,3,3,4,4,4-nonafluorobutane (PubChem CID 59440478) has the molecular formula C7F15O6S3- and a molecular weight of 561.24 g/mol. Its IUPAC name is 1-[bis(trifluoromethylsulfonyl)methylsulfonyl]-1,1,2,2,3,3,4,4,4-nonafluorobutane.

Molecular Properties

Compound Name1-[bis(trifluoromethylsulfonyl)methylsulfonyl]-1,1,2,2,3,3,4,4,4-nonafluorobutane
PubChem CID59440478
Molecular FormulaC7F15O6S3-
Molecular Weight561.24 g/mol
Exact Mass560.86
IUPAC Name1-[bis(trifluoromethylsulfonyl)methylsulfonyl]-1,1,2,2,3,3,4,4,4-nonafluorobutane
SMILESO=S(=O)([C-](S(=O)(=O)C(F)(F)F)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C7F15O6S3/c8-2(9,4(12,13)14)3(10,11)5(15,16)29(23,24)1(30(25,26)6(17,18)19)31(27,28)7(20,21)22/q-1
InChIKeyLMNVREMMIAYKIE-UHFFFAOYSA-N
XLogP3.14
TPSA102.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500561.24
LogP ≤ 53.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

dilithium;bis(trifluoromethylsulfonyl)methylsulfonyl-trifluoromethane;hydride
CID 174143701
magnesium bis(bis(trifluoromethylsulfonyl)methylsulfonyl-trifluoromethane)
CID 171930698
1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonic acid;stibane
CID 173196652
sodium perfluoroheptanesulfonate
CID 87558139
methanol;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonic acid
CID 144756171
1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexane-1-sulfonic acid;zirconium
CID 174978551
1,1,2,2,3,3,4,4,5,5,5-undecafluoropentane-1-sulfonic acid;hydrofluoride
CID 174742552
gallane;1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonic acid
CID 173196655
1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonic acid;hydroiodide
CID 171922713
CID 87168941
CID 87168941
1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonic acid;ytterbium
CID 87251349
lithium;hydride;1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexane-1-sulfonic acid
CID 173020254

Frequently Asked Questions

What is the IUPAC name of 1-[bis(trifluoromethylsulfonyl)methylsulfonyl]-1,1,2,2,3,3,4,4,4-nonafluorobutane?
The IUPAC name of 1-[bis(trifluoromethylsulfonyl)methylsulfonyl]-1,1,2,2,3,3,4,4,4-nonafluorobutane (CID 59440478) is 1-[bis(trifluoromethylsulfonyl)methylsulfonyl]-1,1,2,2,3,3,4,4,4-nonafluorobutane.
What is the SMILES notation for 1-[bis(trifluoromethylsulfonyl)methylsulfonyl]-1,1,2,2,3,3,4,4,4-nonafluorobutane?
The canonical SMILES for 1-[bis(trifluoromethylsulfonyl)methylsulfonyl]-1,1,2,2,3,3,4,4,4-nonafluorobutane is O=S(=O)([C-](S(=O)(=O)C(F)(F)F)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C(F)(F)F.
What is the InChIKey of 1-[bis(trifluoromethylsulfonyl)methylsulfonyl]-1,1,2,2,3,3,4,4,4-nonafluorobutane?
The InChIKey is LMNVREMMIAYKIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C7F15O6S3/c8-2(9,4(12,13)14)3(10,11)5(15,16)29(23,24)1(30(25,26)6(17,18)19)31(27,28)7(20,21)22/q-1.
What are the key properties of 1-[bis(trifluoromethylsulfonyl)methylsulfonyl]-1,1,2,2,3,3,4,4,4-nonafluorobutane?
1-[bis(trifluoromethylsulfonyl)methylsulfonyl]-1,1,2,2,3,3,4,4,4-nonafluorobutane has a molecular weight of 561.24 g/mol, XLogP of 3.14, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[bis(trifluoromethylsulfonyl)methylsulfonyl]-1,1,2,2,3,3,4,4,4-nonafluorobutane is sourced from PubChem (CID 59440478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).