2-[bis(1,1,2,2,2-pentafluoroethylsulfonyl)methyl]-1,3,4,5,6,7,8-heptafluoronaphthalene

C15F17O4S2- — CID 59584272

IUPAC2-[bis(1,1,2,2,2-pentafluoroethylsulfonyl)methyl]-1,3,4,5,6,7,8-heptafluoronaphthalene
SMILESO=S(=O)([C-](c1c(F)c(F)c2c(F)c(F)c(F)c(F)c2c1F)S(=O)(=O)C(F)(F)C(F)(F)F)C(F)(F)C(F)(F)F
InChIInChI=1S/C15F17O4S2/c16-4-1-2(7(19)10(22)9(21)6(1)18)5(17)8(20)3(4)11(37(33,34)14(29,30)12(23,24)25)38(35,36)15(31,32)13(26,27)28/q-1
InChIKeyLBGHSWUZRHVOLX-UHFFFAOYSA-N
MW631.26 g/mol
LogP5.79
Rot. Bonds5

About 2-[bis(1,1,2,2,2-pentafluoroethylsulfonyl)methyl]-1,3,4,5,6,7,8-heptafluoronaphthalene

2-[bis(1,1,2,2,2-pentafluoroethylsulfonyl)methyl]-1,3,4,5,6,7,8-heptafluoronaphthalene (PubChem CID 59584272) has the molecular formula C15F17O4S2- and a molecular weight of 631.26 g/mol. Its IUPAC name is 2-[bis(1,1,2,2,2-pentafluoroethylsulfonyl)methyl]-1,3,4,5,6,7,8-heptafluoronaphthalene.

Molecular Properties

Compound Name2-[bis(1,1,2,2,2-pentafluoroethylsulfonyl)methyl]-1,3,4,5,6,7,8-heptafluoronaphthalene
PubChem CID59584272
Molecular FormulaC15F17O4S2-
Molecular Weight631.26 g/mol
Exact Mass630.90
IUPAC Name2-[bis(1,1,2,2,2-pentafluoroethylsulfonyl)methyl]-1,3,4,5,6,7,8-heptafluoronaphthalene
SMILESO=S(=O)([C-](c1c(F)c(F)c2c(F)c(F)c(F)c(F)c2c1F)S(=O)(=O)C(F)(F)C(F)(F)F)C(F)(F)C(F)(F)F
InChIInChI=1S/C15F17O4S2/c16-4-1-2(7(19)10(22)9(21)6(1)18)5(17)8(20)3(4)11(37(33,34)14(29,30)12(23,24)25)38(35,36)15(31,32)13(26,27)28/q-1
InChIKeyLBGHSWUZRHVOLX-UHFFFAOYSA-N
XLogP5.79
TPSA68.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500631.26
LogP ≤ 55.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[bis(1,1,2,2,2-pentafluoroethylsulfonyl)methyl]-1,3,4,5,6,7,8-heptafluoronaphthalene?
The IUPAC name of 2-[bis(1,1,2,2,2-pentafluoroethylsulfonyl)methyl]-1,3,4,5,6,7,8-heptafluoronaphthalene (CID 59584272) is 2-[bis(1,1,2,2,2-pentafluoroethylsulfonyl)methyl]-1,3,4,5,6,7,8-heptafluoronaphthalene.
What is the SMILES notation for 2-[bis(1,1,2,2,2-pentafluoroethylsulfonyl)methyl]-1,3,4,5,6,7,8-heptafluoronaphthalene?
The canonical SMILES for 2-[bis(1,1,2,2,2-pentafluoroethylsulfonyl)methyl]-1,3,4,5,6,7,8-heptafluoronaphthalene is O=S(=O)([C-](c1c(F)c(F)c2c(F)c(F)c(F)c(F)c2c1F)S(=O)(=O)C(F)(F)C(F)(F)F)C(F)(F)C(F)(F)F.
What is the InChIKey of 2-[bis(1,1,2,2,2-pentafluoroethylsulfonyl)methyl]-1,3,4,5,6,7,8-heptafluoronaphthalene?
The InChIKey is LBGHSWUZRHVOLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15F17O4S2/c16-4-1-2(7(19)10(22)9(21)6(1)18)5(17)8(20)3(4)11(37(33,34)14(29,30)12(23,24)25)38(35,36)15(31,32)13(26,27)28/q-1.
What are the key properties of 2-[bis(1,1,2,2,2-pentafluoroethylsulfonyl)methyl]-1,3,4,5,6,7,8-heptafluoronaphthalene?
2-[bis(1,1,2,2,2-pentafluoroethylsulfonyl)methyl]-1,3,4,5,6,7,8-heptafluoronaphthalene has a molecular weight of 631.26 g/mol, XLogP of 5.79, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[bis(1,1,2,2,2-pentafluoroethylsulfonyl)methyl]-1,3,4,5,6,7,8-heptafluoronaphthalene is sourced from PubChem (CID 59584272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).