1,1,2,2-tetrafluoro-2-[1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8-hexadecafluoro-8-(2,3,5,6-tetrafluoro-4-nitrophenyl)octoxy]ethanesulfonyl fluoride

C16F25NO5S — CID 101047018

IUPAC1,1,2,2-tetrafluoro-2-[1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8-hexadecafluoro-8-(2,3,5,6-tetrafluoro-4-nitrophenyl)octoxy]ethanesulfonyl fluoride
SMILESO=[N+]([O-])c1c(F)c(F)c(C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)S(=O)(=O)F)c(F)c1F
InChIInChI=1S/C16F25NO5S/c17-2-1(3(18)5(20)6(4(2)19)42(43)44)7(21,22)8(23,24)9(25,26)10(27,28)11(29,30)12(31,32)13(33,34)14(35,36)47-15(37,38)16(39,40)48(41,45)46
InChIKeyFTMPTFVFOAANBD-UHFFFAOYSA-N
MW793.19 g/mol
LogP8.15
Rot. Bonds13

About 1,1,2,2-tetrafluoro-2-[1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8-hexadecafluoro-8-(2,3,5,6-tetrafluoro-4-nitrophenyl)octoxy]ethanesulfonyl fluoride

1,1,2,2-tetrafluoro-2-[1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8-hexadecafluoro-8-(2,3,5,6-tetrafluoro-4-nitrophenyl)octoxy]ethanesulfonyl fluoride (PubChem CID 101047018) has the molecular formula C16F25NO5S and a molecular weight of 793.19 g/mol. Its IUPAC name is 1,1,2,2-tetrafluoro-2-[1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8-hexadecafluoro-8-(2,3,5,6-tetrafluoro-4-nitrophenyl)octoxy]ethanesulfonyl fluoride.

Molecular Properties

Compound Name1,1,2,2-tetrafluoro-2-[1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8-hexadecafluoro-8-(2,3,5,6-tetrafluoro-4-nitrophenyl)octoxy]ethanesulfonyl fluoride
PubChem CID101047018
Molecular FormulaC16F25NO5S
Molecular Weight793.19 g/mol
Exact Mass792.91
IUPAC Name1,1,2,2-tetrafluoro-2-[1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8-hexadecafluoro-8-(2,3,5,6-tetrafluoro-4-nitrophenyl)octoxy]ethanesulfonyl fluoride
SMILESO=[N+]([O-])c1c(F)c(F)c(C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)S(=O)(=O)F)c(F)c1F
InChIInChI=1S/C16F25NO5S/c17-2-1(3(18)5(20)6(4(2)19)42(43)44)7(21,22)8(23,24)9(25,26)10(27,28)11(29,30)12(31,32)13(33,34)14(35,36)47-15(37,38)16(39,40)48(41,45)46
InChIKeyFTMPTFVFOAANBD-UHFFFAOYSA-N
XLogP8.15
TPSA86.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500793.19
LogP ≤ 58.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

Analyze 1,1,2,2-tetrafluoro-2-[1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8-hexadecafluoro-8-(2,3,5,6-tetrafluoro-4-nitrophenyl)octoxy]ethanesulfonyl fluoride with MolForge

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Related Compounds

1,1,2,2-Tetrafluoro-2-[1,1,2,2-tetrafluoro-2-(2,3,5,6-tetrafluoro-4-nitrophenyl)ethoxy]ethanesulfonyl fluoride
CID 101047011
1,2,4,5-Tetrafluoro-3-[1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8-hexadecafluoro-8-(1,1,1,2,3,3,3-heptafluoropropan-2-yloxy)octyl]-6-nitrobenzene
CID 101047023
1,1,2,2-Tetrafluoro-2-[1,1,2,2-tetrafluoro-2-(2,3,5,6-tetrafluoro-4-nitrophenyl)ethoxy]ethanesulfonic acid
CID 101047029

Frequently Asked Questions

What is the IUPAC name of 1,1,2,2-tetrafluoro-2-[1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8-hexadecafluoro-8-(2,3,5,6-tetrafluoro-4-nitrophenyl)octoxy]ethanesulfonyl fluoride?
The IUPAC name of 1,1,2,2-tetrafluoro-2-[1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8-hexadecafluoro-8-(2,3,5,6-tetrafluoro-4-nitrophenyl)octoxy]ethanesulfonyl fluoride (CID 101047018) is 1,1,2,2-tetrafluoro-2-[1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8-hexadecafluoro-8-(2,3,5,6-tetrafluoro-4-nitrophenyl)octoxy]ethanesulfonyl fluoride.
What is the SMILES notation for 1,1,2,2-tetrafluoro-2-[1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8-hexadecafluoro-8-(2,3,5,6-tetrafluoro-4-nitrophenyl)octoxy]ethanesulfonyl fluoride?
The canonical SMILES for 1,1,2,2-tetrafluoro-2-[1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8-hexadecafluoro-8-(2,3,5,6-tetrafluoro-4-nitrophenyl)octoxy]ethanesulfonyl fluoride is O=[N+]([O-])c1c(F)c(F)c(C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)S(=O)(=O)F)c(F)c1F.
What is the InChIKey of 1,1,2,2-tetrafluoro-2-[1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8-hexadecafluoro-8-(2,3,5,6-tetrafluoro-4-nitrophenyl)octoxy]ethanesulfonyl fluoride?
The InChIKey is FTMPTFVFOAANBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16F25NO5S/c17-2-1(3(18)5(20)6(4(2)19)42(43)44)7(21,22)8(23,24)9(25,26)10(27,28)11(29,30)12(31,32)13(33,34)14(35,36)47-15(37,38)16(39,40)48(41,45)46.
What are the key properties of 1,1,2,2-tetrafluoro-2-[1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8-hexadecafluoro-8-(2,3,5,6-tetrafluoro-4-nitrophenyl)octoxy]ethanesulfonyl fluoride?
1,1,2,2-tetrafluoro-2-[1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8-hexadecafluoro-8-(2,3,5,6-tetrafluoro-4-nitrophenyl)octoxy]ethanesulfonyl fluoride has a molecular weight of 793.19 g/mol, XLogP of 8.15, 13 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,2,2-tetrafluoro-2-[1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8-hexadecafluoro-8-(2,3,5,6-tetrafluoro-4-nitrophenyl)octoxy]ethanesulfonyl fluoride is sourced from PubChem (CID 101047018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).