N-[2-(1,1-dioxothian-4-yl)ethyl]-2,2,3,3,5,5,5-heptafluoropentanamide

C12H16F7NO3S — CID 163828200

IUPACN-[2-(1,1-dioxothian-4-yl)ethyl]-2,2,3,3,5,5,5-heptafluoropentanamide
SMILESO=C(NCCC1CCS(=O)(=O)CC1)C(F)(F)C(F)(F)CC(F)(F)F
InChIInChI=1S/C12H16F7NO3S/c13-10(14,7-11(15,16)17)12(18,19)9(21)20-4-1-8-2-5-24(22,23)6-3-8/h8H,1-7H2,(H,20,21)
InChIKeyAHKWOAJSSOZKQB-UHFFFAOYSA-N
MW387.32 g/mol
LogP2.54
Rot. Bonds6

About N-[2-(1,1-dioxothian-4-yl)ethyl]-2,2,3,3,5,5,5-heptafluoropentanamide

N-[2-(1,1-dioxothian-4-yl)ethyl]-2,2,3,3,5,5,5-heptafluoropentanamide (PubChem CID 163828200) has the molecular formula C12H16F7NO3S and a molecular weight of 387.32 g/mol. Its IUPAC name is N-[2-(1,1-dioxothian-4-yl)ethyl]-2,2,3,3,5,5,5-heptafluoropentanamide.

Molecular Properties

Compound NameN-[2-(1,1-dioxothian-4-yl)ethyl]-2,2,3,3,5,5,5-heptafluoropentanamide
PubChem CID163828200
Molecular FormulaC12H16F7NO3S
Molecular Weight387.32 g/mol
Exact Mass387.07
IUPAC NameN-[2-(1,1-dioxothian-4-yl)ethyl]-2,2,3,3,5,5,5-heptafluoropentanamide
SMILESO=C(NCCC1CCS(=O)(=O)CC1)C(F)(F)C(F)(F)CC(F)(F)F
InChIInChI=1S/C12H16F7NO3S/c13-10(14,7-11(15,16)17)12(18,19)9(21)20-4-1-8-2-5-24(22,23)6-3-8/h8H,1-7H2,(H,20,21)
InChIKeyAHKWOAJSSOZKQB-UHFFFAOYSA-N
XLogP2.54
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.32
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[2-(1,1-dioxothian-4-yl)ethyl]-2,2,3,3,5,5,5-heptafluoropentanamide?
The IUPAC name of N-[2-(1,1-dioxothian-4-yl)ethyl]-2,2,3,3,5,5,5-heptafluoropentanamide (CID 163828200) is N-[2-(1,1-dioxothian-4-yl)ethyl]-2,2,3,3,5,5,5-heptafluoropentanamide.
What is the SMILES notation for N-[2-(1,1-dioxothian-4-yl)ethyl]-2,2,3,3,5,5,5-heptafluoropentanamide?
The canonical SMILES for N-[2-(1,1-dioxothian-4-yl)ethyl]-2,2,3,3,5,5,5-heptafluoropentanamide is O=C(NCCC1CCS(=O)(=O)CC1)C(F)(F)C(F)(F)CC(F)(F)F.
What is the InChIKey of N-[2-(1,1-dioxothian-4-yl)ethyl]-2,2,3,3,5,5,5-heptafluoropentanamide?
The InChIKey is AHKWOAJSSOZKQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16F7NO3S/c13-10(14,7-11(15,16)17)12(18,19)9(21)20-4-1-8-2-5-24(22,23)6-3-8/h8H,1-7H2,(H,20,21).
What are the key properties of N-[2-(1,1-dioxothian-4-yl)ethyl]-2,2,3,3,5,5,5-heptafluoropentanamide?
N-[2-(1,1-dioxothian-4-yl)ethyl]-2,2,3,3,5,5,5-heptafluoropentanamide has a molecular weight of 387.32 g/mol, XLogP of 2.54, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(1,1-dioxothian-4-yl)ethyl]-2,2,3,3,5,5,5-heptafluoropentanamide is sourced from PubChem (CID 163828200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).