1,1,2,2,2-pentafluoro-N-(1,1,2,2,2-pentafluoroethylsulfonyl)-N-[2-(2-phenyl-1,3-dioxolan-2-yl)ethyl]ethanesulfonamide

C15H13F10NO6S2 — CID 88946943

IUPAC1,1,2,2,2-pentafluoro-N-(1,1,2,2,2-pentafluoroethylsulfonyl)-N-[2-(2-phenyl-1,3-dioxolan-2-yl)ethyl]ethanesulfonamide
SMILESO=S(=O)(N(CCC1(c2ccccc2)OCCO1)S(=O)(=O)C(F)(F)C(F)(F)F)C(F)(F)C(F)(F)F
InChIInChI=1S/C15H13F10NO6S2/c16-12(17,18)14(22,23)33(27,28)26(34(29,30)15(24,25)13(19,20)21)7-6-11(31-8-9-32-11)10-4-2-1-3-5-10/h1-5H,6-9H2
InChIKeyKUWNTKSHOCXLNM-UHFFFAOYSA-N
MW557.38 g/mol
LogP3.55
Rot. Bonds8

About 1,1,2,2,2-pentafluoro-N-(1,1,2,2,2-pentafluoroethylsulfonyl)-N-[2-(2-phenyl-1,3-dioxolan-2-yl)ethyl]ethanesulfonamide

1,1,2,2,2-pentafluoro-N-(1,1,2,2,2-pentafluoroethylsulfonyl)-N-[2-(2-phenyl-1,3-dioxolan-2-yl)ethyl]ethanesulfonamide (PubChem CID 88946943) has the molecular formula C15H13F10NO6S2 and a molecular weight of 557.38 g/mol. Its IUPAC name is 1,1,2,2,2-pentafluoro-N-(1,1,2,2,2-pentafluoroethylsulfonyl)-N-[2-(2-phenyl-1,3-dioxolan-2-yl)ethyl]ethanesulfonamide.

Molecular Properties

Compound Name1,1,2,2,2-pentafluoro-N-(1,1,2,2,2-pentafluoroethylsulfonyl)-N-[2-(2-phenyl-1,3-dioxolan-2-yl)ethyl]ethanesulfonamide
PubChem CID88946943
Molecular FormulaC15H13F10NO6S2
Molecular Weight557.38 g/mol
Exact Mass557.00
IUPAC Name1,1,2,2,2-pentafluoro-N-(1,1,2,2,2-pentafluoroethylsulfonyl)-N-[2-(2-phenyl-1,3-dioxolan-2-yl)ethyl]ethanesulfonamide
SMILESO=S(=O)(N(CCC1(c2ccccc2)OCCO1)S(=O)(=O)C(F)(F)C(F)(F)F)C(F)(F)C(F)(F)F
InChIInChI=1S/C15H13F10NO6S2/c16-12(17,18)14(22,23)33(27,28)26(34(29,30)15(24,25)13(19,20)21)7-6-11(31-8-9-32-11)10-4-2-1-3-5-10/h1-5H,6-9H2
InChIKeyKUWNTKSHOCXLNM-UHFFFAOYSA-N
XLogP3.55
TPSA89.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500557.38
LogP ≤ 53.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 1,1,2,2,2-pentafluoro-N-(1,1,2,2,2-pentafluoroethylsulfonyl)-N-[2-(2-phenyl-1,3-dioxolan-2-yl)ethyl]ethanesulfonamide?
The IUPAC name of 1,1,2,2,2-pentafluoro-N-(1,1,2,2,2-pentafluoroethylsulfonyl)-N-[2-(2-phenyl-1,3-dioxolan-2-yl)ethyl]ethanesulfonamide (CID 88946943) is 1,1,2,2,2-pentafluoro-N-(1,1,2,2,2-pentafluoroethylsulfonyl)-N-[2-(2-phenyl-1,3-dioxolan-2-yl)ethyl]ethanesulfonamide.
What is the SMILES notation for 1,1,2,2,2-pentafluoro-N-(1,1,2,2,2-pentafluoroethylsulfonyl)-N-[2-(2-phenyl-1,3-dioxolan-2-yl)ethyl]ethanesulfonamide?
The canonical SMILES for 1,1,2,2,2-pentafluoro-N-(1,1,2,2,2-pentafluoroethylsulfonyl)-N-[2-(2-phenyl-1,3-dioxolan-2-yl)ethyl]ethanesulfonamide is O=S(=O)(N(CCC1(c2ccccc2)OCCO1)S(=O)(=O)C(F)(F)C(F)(F)F)C(F)(F)C(F)(F)F.
What is the InChIKey of 1,1,2,2,2-pentafluoro-N-(1,1,2,2,2-pentafluoroethylsulfonyl)-N-[2-(2-phenyl-1,3-dioxolan-2-yl)ethyl]ethanesulfonamide?
The InChIKey is KUWNTKSHOCXLNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13F10NO6S2/c16-12(17,18)14(22,23)33(27,28)26(34(29,30)15(24,25)13(19,20)21)7-6-11(31-8-9-32-11)10-4-2-1-3-5-10/h1-5H,6-9H2.
What are the key properties of 1,1,2,2,2-pentafluoro-N-(1,1,2,2,2-pentafluoroethylsulfonyl)-N-[2-(2-phenyl-1,3-dioxolan-2-yl)ethyl]ethanesulfonamide?
1,1,2,2,2-pentafluoro-N-(1,1,2,2,2-pentafluoroethylsulfonyl)-N-[2-(2-phenyl-1,3-dioxolan-2-yl)ethyl]ethanesulfonamide has a molecular weight of 557.38 g/mol, XLogP of 3.55, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,2,2,2-pentafluoro-N-(1,1,2,2,2-pentafluoroethylsulfonyl)-N-[2-(2-phenyl-1,3-dioxolan-2-yl)ethyl]ethanesulfonamide is sourced from PubChem (CID 88946943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).