undecyl 2-[(1,3-dioxo-4,4a,5,6,7,7a-hexahydrocyclopenta[c]pyridin-2-yl)oxysulfonyl]-2,2-difluoroacetate

C21H33F2NO7S — CID 59172776

IUPACundecyl 2-[(1,3-dioxo-4,4a,5,6,7,7a-hexahydrocyclopenta[c]pyridin-2-yl)oxysulfonyl]-2,2-difluoroacetate
SMILESCCCCCCCCCCCOC(=O)C(F)(F)S(=O)(=O)ON1C(=O)CC2CCCC2C1=O
InChIInChI=1S/C21H33F2NO7S/c1-2-3-4-5-6-7-8-9-10-14-30-20(27)21(22,23)32(28,29)31-24-18(25)15-16-12-11-13-17(16)19(24)26/h16-17H,2-15H2,1H3
InChIKeyFMLYVSRCVIMVDA-UHFFFAOYSA-N
MW481.56 g/mol
LogP4.09
Rot. Bonds14

About undecyl 2-[(1,3-dioxo-4,4a,5,6,7,7a-hexahydrocyclopenta[c]pyridin-2-yl)oxysulfonyl]-2,2-difluoroacetate

undecyl 2-[(1,3-dioxo-4,4a,5,6,7,7a-hexahydrocyclopenta[c]pyridin-2-yl)oxysulfonyl]-2,2-difluoroacetate (PubChem CID 59172776) has the molecular formula C21H33F2NO7S and a molecular weight of 481.56 g/mol. Its IUPAC name is undecyl 2-[(1,3-dioxo-4,4a,5,6,7,7a-hexahydrocyclopenta[c]pyridin-2-yl)oxysulfonyl]-2,2-difluoroacetate.

Molecular Properties

Compound Nameundecyl 2-[(1,3-dioxo-4,4a,5,6,7,7a-hexahydrocyclopenta[c]pyridin-2-yl)oxysulfonyl]-2,2-difluoroacetate
PubChem CID59172776
Molecular FormulaC21H33F2NO7S
Molecular Weight481.56 g/mol
Exact Mass481.19
IUPAC Nameundecyl 2-[(1,3-dioxo-4,4a,5,6,7,7a-hexahydrocyclopenta[c]pyridin-2-yl)oxysulfonyl]-2,2-difluoroacetate
SMILESCCCCCCCCCCCOC(=O)C(F)(F)S(=O)(=O)ON1C(=O)CC2CCCC2C1=O
InChIInChI=1S/C21H33F2NO7S/c1-2-3-4-5-6-7-8-9-10-14-30-20(27)21(22,23)32(28,29)31-24-18(25)15-16-12-11-13-17(16)19(24)26/h16-17H,2-15H2,1H3
InChIKeyFMLYVSRCVIMVDA-UHFFFAOYSA-N
XLogP4.09
TPSA107.05 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.56
LogP ≤ 54.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of undecyl 2-[(1,3-dioxo-4,4a,5,6,7,7a-hexahydrocyclopenta[c]pyridin-2-yl)oxysulfonyl]-2,2-difluoroacetate?
The IUPAC name of undecyl 2-[(1,3-dioxo-4,4a,5,6,7,7a-hexahydrocyclopenta[c]pyridin-2-yl)oxysulfonyl]-2,2-difluoroacetate (CID 59172776) is undecyl 2-[(1,3-dioxo-4,4a,5,6,7,7a-hexahydrocyclopenta[c]pyridin-2-yl)oxysulfonyl]-2,2-difluoroacetate.
What is the SMILES notation for undecyl 2-[(1,3-dioxo-4,4a,5,6,7,7a-hexahydrocyclopenta[c]pyridin-2-yl)oxysulfonyl]-2,2-difluoroacetate?
The canonical SMILES for undecyl 2-[(1,3-dioxo-4,4a,5,6,7,7a-hexahydrocyclopenta[c]pyridin-2-yl)oxysulfonyl]-2,2-difluoroacetate is CCCCCCCCCCCOC(=O)C(F)(F)S(=O)(=O)ON1C(=O)CC2CCCC2C1=O.
What is the InChIKey of undecyl 2-[(1,3-dioxo-4,4a,5,6,7,7a-hexahydrocyclopenta[c]pyridin-2-yl)oxysulfonyl]-2,2-difluoroacetate?
The InChIKey is FMLYVSRCVIMVDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H33F2NO7S/c1-2-3-4-5-6-7-8-9-10-14-30-20(27)21(22,23)32(28,29)31-24-18(25)15-16-12-11-13-17(16)19(24)26/h16-17H,2-15H2,1H3.
What are the key properties of undecyl 2-[(1,3-dioxo-4,4a,5,6,7,7a-hexahydrocyclopenta[c]pyridin-2-yl)oxysulfonyl]-2,2-difluoroacetate?
undecyl 2-[(1,3-dioxo-4,4a,5,6,7,7a-hexahydrocyclopenta[c]pyridin-2-yl)oxysulfonyl]-2,2-difluoroacetate has a molecular weight of 481.56 g/mol, XLogP of 4.09, 14 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for undecyl 2-[(1,3-dioxo-4,4a,5,6,7,7a-hexahydrocyclopenta[c]pyridin-2-yl)oxysulfonyl]-2,2-difluoroacetate is sourced from PubChem (CID 59172776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).