N-[1,1,2,2-tetrafluoro-2-(1,1,2,2-tetrafluoro-2-iodoethoxy)ethyl]sulfonylcycloheptanecarboxamide

C12H14F8INO4S — CID 100983148

IUPACN-[1,1,2,2-tetrafluoro-2-(1,1,2,2-tetrafluoro-2-iodoethoxy)ethyl]sulfonylcycloheptanecarboxamide
SMILESO=C(NS(=O)(=O)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)I)C1CCCCCC1
InChIInChI=1S/C12H14F8INO4S/c13-9(14,21)10(15,16)26-11(17,18)12(19,20)27(24,25)22-8(23)7-5-3-1-2-4-6-7/h7H,1-6H2,(H,22,23)
InChIKeyDDVIZTRUTSBUAY-UHFFFAOYSA-N
MW547.20 g/mol
LogP4.23
Rot. Bonds7

About N-[1,1,2,2-tetrafluoro-2-(1,1,2,2-tetrafluoro-2-iodoethoxy)ethyl]sulfonylcycloheptanecarboxamide

N-[1,1,2,2-tetrafluoro-2-(1,1,2,2-tetrafluoro-2-iodoethoxy)ethyl]sulfonylcycloheptanecarboxamide (PubChem CID 100983148) has the molecular formula C12H14F8INO4S and a molecular weight of 547.20 g/mol. Its IUPAC name is N-[1,1,2,2-tetrafluoro-2-(1,1,2,2-tetrafluoro-2-iodoethoxy)ethyl]sulfonylcycloheptanecarboxamide.

Molecular Properties

Compound NameN-[1,1,2,2-tetrafluoro-2-(1,1,2,2-tetrafluoro-2-iodoethoxy)ethyl]sulfonylcycloheptanecarboxamide
PubChem CID100983148
Molecular FormulaC12H14F8INO4S
Molecular Weight547.20 g/mol
Exact Mass546.96
IUPAC NameN-[1,1,2,2-tetrafluoro-2-(1,1,2,2-tetrafluoro-2-iodoethoxy)ethyl]sulfonylcycloheptanecarboxamide
SMILESO=C(NS(=O)(=O)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)I)C1CCCCCC1
InChIInChI=1S/C12H14F8INO4S/c13-9(14,21)10(15,16)26-11(17,18)12(19,20)27(24,25)22-8(23)7-5-3-1-2-4-6-7/h7H,1-6H2,(H,22,23)
InChIKeyDDVIZTRUTSBUAY-UHFFFAOYSA-N
XLogP4.23
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500547.20
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[1,1,2,2-tetrafluoro-2-(1,1,2,2-tetrafluoro-2-iodoethoxy)ethyl]sulfonylcycloheptanecarboxamide?
The IUPAC name of N-[1,1,2,2-tetrafluoro-2-(1,1,2,2-tetrafluoro-2-iodoethoxy)ethyl]sulfonylcycloheptanecarboxamide (CID 100983148) is N-[1,1,2,2-tetrafluoro-2-(1,1,2,2-tetrafluoro-2-iodoethoxy)ethyl]sulfonylcycloheptanecarboxamide.
What is the SMILES notation for N-[1,1,2,2-tetrafluoro-2-(1,1,2,2-tetrafluoro-2-iodoethoxy)ethyl]sulfonylcycloheptanecarboxamide?
The canonical SMILES for N-[1,1,2,2-tetrafluoro-2-(1,1,2,2-tetrafluoro-2-iodoethoxy)ethyl]sulfonylcycloheptanecarboxamide is O=C(NS(=O)(=O)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)I)C1CCCCCC1.
What is the InChIKey of N-[1,1,2,2-tetrafluoro-2-(1,1,2,2-tetrafluoro-2-iodoethoxy)ethyl]sulfonylcycloheptanecarboxamide?
The InChIKey is DDVIZTRUTSBUAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14F8INO4S/c13-9(14,21)10(15,16)26-11(17,18)12(19,20)27(24,25)22-8(23)7-5-3-1-2-4-6-7/h7H,1-6H2,(H,22,23).
What are the key properties of N-[1,1,2,2-tetrafluoro-2-(1,1,2,2-tetrafluoro-2-iodoethoxy)ethyl]sulfonylcycloheptanecarboxamide?
N-[1,1,2,2-tetrafluoro-2-(1,1,2,2-tetrafluoro-2-iodoethoxy)ethyl]sulfonylcycloheptanecarboxamide has a molecular weight of 547.20 g/mol, XLogP of 4.23, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1,1,2,2-tetrafluoro-2-(1,1,2,2-tetrafluoro-2-iodoethoxy)ethyl]sulfonylcycloheptanecarboxamide is sourced from PubChem (CID 100983148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).