1,1,2,2-tetrafluoro-2-[1,1,2,2-tetrafluoro-2-(2,3,5,6-tetrafluoro-4-nitrophenyl)ethoxy]ethanesulfonic acid

C10HF12NO6S — CID 101047029

IUPAC1,1,2,2-tetrafluoro-2-[1,1,2,2-tetrafluoro-2-(2,3,5,6-tetrafluoro-4-nitrophenyl)ethoxy]ethanesulfonic acid
SMILESO=[N+]([O-])c1c(F)c(F)c(C(F)(F)C(F)(F)OC(F)(F)C(F)(F)S(=O)(=O)O)c(F)c1F
InChIInChI=1S/C10HF12NO6S/c11-2-1(3(12)5(14)6(4(2)13)23(24)25)7(15,16)8(17,18)29-9(19,20)10(21,22)30(26,27)28/h(H,26,27,28)
InChIKeyOWHMNKMGPJKDMR-UHFFFAOYSA-N
MW491.16 g/mol
LogP3.93
Rot. Bonds7

About 1,1,2,2-tetrafluoro-2-[1,1,2,2-tetrafluoro-2-(2,3,5,6-tetrafluoro-4-nitrophenyl)ethoxy]ethanesulfonic acid

1,1,2,2-tetrafluoro-2-[1,1,2,2-tetrafluoro-2-(2,3,5,6-tetrafluoro-4-nitrophenyl)ethoxy]ethanesulfonic acid (PubChem CID 101047029) has the molecular formula C10HF12NO6S and a molecular weight of 491.16 g/mol. Its IUPAC name is 1,1,2,2-tetrafluoro-2-[1,1,2,2-tetrafluoro-2-(2,3,5,6-tetrafluoro-4-nitrophenyl)ethoxy]ethanesulfonic acid.

Molecular Properties

Compound Name1,1,2,2-tetrafluoro-2-[1,1,2,2-tetrafluoro-2-(2,3,5,6-tetrafluoro-4-nitrophenyl)ethoxy]ethanesulfonic acid
PubChem CID101047029
Molecular FormulaC10HF12NO6S
Molecular Weight491.16 g/mol
Exact Mass490.93
IUPAC Name1,1,2,2-tetrafluoro-2-[1,1,2,2-tetrafluoro-2-(2,3,5,6-tetrafluoro-4-nitrophenyl)ethoxy]ethanesulfonic acid
SMILESO=[N+]([O-])c1c(F)c(F)c(C(F)(F)C(F)(F)OC(F)(F)C(F)(F)S(=O)(=O)O)c(F)c1F
InChIInChI=1S/C10HF12NO6S/c11-2-1(3(12)5(14)6(4(2)13)23(24)25)7(15,16)8(17,18)29-9(19,20)10(21,22)30(26,27)28/h(H,26,27,28)
InChIKeyOWHMNKMGPJKDMR-UHFFFAOYSA-N
XLogP3.93
TPSA106.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.16
LogP ≤ 53.93
H-Bond Donors ≤ 51
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'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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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
1,1,2,2-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

Frequently Asked Questions

What is the IUPAC name of 1,1,2,2-tetrafluoro-2-[1,1,2,2-tetrafluoro-2-(2,3,5,6-tetrafluoro-4-nitrophenyl)ethoxy]ethanesulfonic acid?
The IUPAC name of 1,1,2,2-tetrafluoro-2-[1,1,2,2-tetrafluoro-2-(2,3,5,6-tetrafluoro-4-nitrophenyl)ethoxy]ethanesulfonic acid (CID 101047029) is 1,1,2,2-tetrafluoro-2-[1,1,2,2-tetrafluoro-2-(2,3,5,6-tetrafluoro-4-nitrophenyl)ethoxy]ethanesulfonic acid.
What is the SMILES notation for 1,1,2,2-tetrafluoro-2-[1,1,2,2-tetrafluoro-2-(2,3,5,6-tetrafluoro-4-nitrophenyl)ethoxy]ethanesulfonic acid?
The canonical SMILES for 1,1,2,2-tetrafluoro-2-[1,1,2,2-tetrafluoro-2-(2,3,5,6-tetrafluoro-4-nitrophenyl)ethoxy]ethanesulfonic acid is O=[N+]([O-])c1c(F)c(F)c(C(F)(F)C(F)(F)OC(F)(F)C(F)(F)S(=O)(=O)O)c(F)c1F.
What is the InChIKey of 1,1,2,2-tetrafluoro-2-[1,1,2,2-tetrafluoro-2-(2,3,5,6-tetrafluoro-4-nitrophenyl)ethoxy]ethanesulfonic acid?
The InChIKey is OWHMNKMGPJKDMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10HF12NO6S/c11-2-1(3(12)5(14)6(4(2)13)23(24)25)7(15,16)8(17,18)29-9(19,20)10(21,22)30(26,27)28/h(H,26,27,28).
What are the key properties of 1,1,2,2-tetrafluoro-2-[1,1,2,2-tetrafluoro-2-(2,3,5,6-tetrafluoro-4-nitrophenyl)ethoxy]ethanesulfonic acid?
1,1,2,2-tetrafluoro-2-[1,1,2,2-tetrafluoro-2-(2,3,5,6-tetrafluoro-4-nitrophenyl)ethoxy]ethanesulfonic acid has a molecular weight of 491.16 g/mol, XLogP of 3.93, 7 rotatable bonds, 1 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-tetrafluoro-2-(2,3,5,6-tetrafluoro-4-nitrophenyl)ethoxy]ethanesulfonic acid is sourced from PubChem (CID 101047029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).