2,2,3,3,4,4,5,5,5-nonafluoropentyl 3-(1,1-dioxo-1,4-thiazinan-4-yl)propanoate

C12H14F9NO4S — CID 88935344

IUPAC2,2,3,3,4,4,5,5,5-nonafluoropentyl 3-(1,1-dioxo-1,4-thiazinan-4-yl)propanoate
SMILESO=C(CCN1CCS(=O)(=O)CC1)OCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C12H14F9NO4S/c13-9(14,10(15,16)11(17,18)12(19,20)21)7-26-8(23)1-2-22-3-5-27(24,25)6-4-22/h1-7H2
InChIKeyZPMGNHXPARYYSI-UHFFFAOYSA-N
MW439.30 g/mol
LogP2.12
Rot. Bonds7

About 2,2,3,3,4,4,5,5,5-nonafluoropentyl 3-(1,1-dioxo-1,4-thiazinan-4-yl)propanoate

2,2,3,3,4,4,5,5,5-nonafluoropentyl 3-(1,1-dioxo-1,4-thiazinan-4-yl)propanoate (PubChem CID 88935344) has the molecular formula C12H14F9NO4S and a molecular weight of 439.30 g/mol. Its IUPAC name is 2,2,3,3,4,4,5,5,5-nonafluoropentyl 3-(1,1-dioxo-1,4-thiazinan-4-yl)propanoate.

Molecular Properties

Compound Name2,2,3,3,4,4,5,5,5-nonafluoropentyl 3-(1,1-dioxo-1,4-thiazinan-4-yl)propanoate
PubChem CID88935344
Molecular FormulaC12H14F9NO4S
Molecular Weight439.30 g/mol
Exact Mass439.05
IUPAC Name2,2,3,3,4,4,5,5,5-nonafluoropentyl 3-(1,1-dioxo-1,4-thiazinan-4-yl)propanoate
SMILESO=C(CCN1CCS(=O)(=O)CC1)OCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C12H14F9NO4S/c13-9(14,10(15,16)11(17,18)12(19,20)21)7-26-8(23)1-2-22-3-5-27(24,25)6-4-22/h1-7H2
InChIKeyZPMGNHXPARYYSI-UHFFFAOYSA-N
XLogP2.12
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.30
LogP ≤ 52.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1,1,1,3,3,3-Hexafluoropropan-2-yl 3-(1,1-dioxo-1,4-thiazinan-4-yl)propanoate
CID 58283094
3,3,4,4,4-Pentafluorobutyl 3-(1,1-dioxo-1,4-thiazinan-4-yl)propanoate
CID 58283140
2,2,2-Trifluoroethyl 3-(1,1-dioxo-1,4-thiazinan-4-yl)propanoate
CID 58283276
3,3,5,5,5-Pentafluoropentyl 3-(1,1-dioxo-1,4-thiazinan-4-yl)propanoate
CID 58283295
3,3,3-Trifluoropropyl 3-(1,1-dioxo-1,4-thiazinan-4-yl)propanoate
CID 58283305
2,2,3,3,4,4,4-Heptafluorobutyl 3-(1,1-dioxo-1,4-thiazinan-4-yl)propanoate
CID 88935345
2,2,3,3,3-Pentafluoropropyl 3-(1,1-dioxo-1,4-thiazinan-4-yl)propanoate
CID 88935346
Pentyl 3-(1,1-dioxo-1,4-thiazinan-4-yl)propanoate
CID 58283084
Hexyl 3-(1,1-dioxo-1,4-thiazinan-4-yl)propanoate
CID 58283264
Butyl 3-(1,1-dioxo-1,4-thiazinan-4-yl)propanoate
CID 58283380
Ethyl 4-methyl-1,1-dioxo-1lambda6-thiomorpholine-2-carboxylate
CID 178200866

Frequently Asked Questions

What is the IUPAC name of 2,2,3,3,4,4,5,5,5-nonafluoropentyl 3-(1,1-dioxo-1,4-thiazinan-4-yl)propanoate?
The IUPAC name of 2,2,3,3,4,4,5,5,5-nonafluoropentyl 3-(1,1-dioxo-1,4-thiazinan-4-yl)propanoate (CID 88935344) is 2,2,3,3,4,4,5,5,5-nonafluoropentyl 3-(1,1-dioxo-1,4-thiazinan-4-yl)propanoate.
What is the SMILES notation for 2,2,3,3,4,4,5,5,5-nonafluoropentyl 3-(1,1-dioxo-1,4-thiazinan-4-yl)propanoate?
The canonical SMILES for 2,2,3,3,4,4,5,5,5-nonafluoropentyl 3-(1,1-dioxo-1,4-thiazinan-4-yl)propanoate is O=C(CCN1CCS(=O)(=O)CC1)OCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of 2,2,3,3,4,4,5,5,5-nonafluoropentyl 3-(1,1-dioxo-1,4-thiazinan-4-yl)propanoate?
The InChIKey is ZPMGNHXPARYYSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14F9NO4S/c13-9(14,10(15,16)11(17,18)12(19,20)21)7-26-8(23)1-2-22-3-5-27(24,25)6-4-22/h1-7H2.
What are the key properties of 2,2,3,3,4,4,5,5,5-nonafluoropentyl 3-(1,1-dioxo-1,4-thiazinan-4-yl)propanoate?
2,2,3,3,4,4,5,5,5-nonafluoropentyl 3-(1,1-dioxo-1,4-thiazinan-4-yl)propanoate has a molecular weight of 439.30 g/mol, XLogP of 2.12, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,3,3,4,4,5,5,5-nonafluoropentyl 3-(1,1-dioxo-1,4-thiazinan-4-yl)propanoate is sourced from PubChem (CID 88935344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).