1,1,2,2,3,3,3-heptafluoro-N-(1,1,2,2,3,3,3-heptafluoropropylsulfonyl)-N-[2-(2-phenyl-1,3-dioxolan-2-yl)ethyl]propane-1-sulfonamide

C17H13F14NO6S2 — CID 88946948

IUPAC1,1,2,2,3,3,3-heptafluoro-N-(1,1,2,2,3,3,3-heptafluoropropylsulfonyl)-N-[2-(2-phenyl-1,3-dioxolan-2-yl)ethyl]propane-1-sulfonamide
SMILESO=S(=O)(N(CCC1(c2ccccc2)OCCO1)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C17H13F14NO6S2/c18-12(19,14(22,23)24)16(28,29)39(33,34)32(40(35,36)17(30,31)13(20,21)15(25,26)27)7-6-11(37-8-9-38-11)10-4-2-1-3-5-10/h1-5H,6-9H2
InChIKeyWUZCLRWTVHERRH-UHFFFAOYSA-N
MW657.40 g/mol
LogP4.82
Rot. Bonds10

About 1,1,2,2,3,3,3-heptafluoro-N-(1,1,2,2,3,3,3-heptafluoropropylsulfonyl)-N-[2-(2-phenyl-1,3-dioxolan-2-yl)ethyl]propane-1-sulfonamide

1,1,2,2,3,3,3-heptafluoro-N-(1,1,2,2,3,3,3-heptafluoropropylsulfonyl)-N-[2-(2-phenyl-1,3-dioxolan-2-yl)ethyl]propane-1-sulfonamide (PubChem CID 88946948) has the molecular formula C17H13F14NO6S2 and a molecular weight of 657.40 g/mol. Its IUPAC name is 1,1,2,2,3,3,3-heptafluoro-N-(1,1,2,2,3,3,3-heptafluoropropylsulfonyl)-N-[2-(2-phenyl-1,3-dioxolan-2-yl)ethyl]propane-1-sulfonamide.

Molecular Properties

Compound Name1,1,2,2,3,3,3-heptafluoro-N-(1,1,2,2,3,3,3-heptafluoropropylsulfonyl)-N-[2-(2-phenyl-1,3-dioxolan-2-yl)ethyl]propane-1-sulfonamide
PubChem CID88946948
Molecular FormulaC17H13F14NO6S2
Molecular Weight657.40 g/mol
Exact Mass657.00
IUPAC Name1,1,2,2,3,3,3-heptafluoro-N-(1,1,2,2,3,3,3-heptafluoropropylsulfonyl)-N-[2-(2-phenyl-1,3-dioxolan-2-yl)ethyl]propane-1-sulfonamide
SMILESO=S(=O)(N(CCC1(c2ccccc2)OCCO1)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C17H13F14NO6S2/c18-12(19,14(22,23)24)16(28,29)39(33,34)32(40(35,36)17(30,31)13(20,21)15(25,26)27)7-6-11(37-8-9-38-11)10-4-2-1-3-5-10/h1-5H,6-9H2
InChIKeyWUZCLRWTVHERRH-UHFFFAOYSA-N
XLogP4.82
TPSA89.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500657.40
LogP ≤ 54.82
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 1,1,2,2,3,3,3-heptafluoro-N-(1,1,2,2,3,3,3-heptafluoropropylsulfonyl)-N-[2-(2-phenyl-1,3-dioxolan-2-yl)ethyl]propane-1-sulfonamide?
The IUPAC name of 1,1,2,2,3,3,3-heptafluoro-N-(1,1,2,2,3,3,3-heptafluoropropylsulfonyl)-N-[2-(2-phenyl-1,3-dioxolan-2-yl)ethyl]propane-1-sulfonamide (CID 88946948) is 1,1,2,2,3,3,3-heptafluoro-N-(1,1,2,2,3,3,3-heptafluoropropylsulfonyl)-N-[2-(2-phenyl-1,3-dioxolan-2-yl)ethyl]propane-1-sulfonamide.
What is the SMILES notation for 1,1,2,2,3,3,3-heptafluoro-N-(1,1,2,2,3,3,3-heptafluoropropylsulfonyl)-N-[2-(2-phenyl-1,3-dioxolan-2-yl)ethyl]propane-1-sulfonamide?
The canonical SMILES for 1,1,2,2,3,3,3-heptafluoro-N-(1,1,2,2,3,3,3-heptafluoropropylsulfonyl)-N-[2-(2-phenyl-1,3-dioxolan-2-yl)ethyl]propane-1-sulfonamide is O=S(=O)(N(CCC1(c2ccccc2)OCCO1)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)F)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of 1,1,2,2,3,3,3-heptafluoro-N-(1,1,2,2,3,3,3-heptafluoropropylsulfonyl)-N-[2-(2-phenyl-1,3-dioxolan-2-yl)ethyl]propane-1-sulfonamide?
The InChIKey is WUZCLRWTVHERRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13F14NO6S2/c18-12(19,14(22,23)24)16(28,29)39(33,34)32(40(35,36)17(30,31)13(20,21)15(25,26)27)7-6-11(37-8-9-38-11)10-4-2-1-3-5-10/h1-5H,6-9H2.
What are the key properties of 1,1,2,2,3,3,3-heptafluoro-N-(1,1,2,2,3,3,3-heptafluoropropylsulfonyl)-N-[2-(2-phenyl-1,3-dioxolan-2-yl)ethyl]propane-1-sulfonamide?
1,1,2,2,3,3,3-heptafluoro-N-(1,1,2,2,3,3,3-heptafluoropropylsulfonyl)-N-[2-(2-phenyl-1,3-dioxolan-2-yl)ethyl]propane-1-sulfonamide has a molecular weight of 657.40 g/mol, XLogP of 4.82, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,2,2,3,3,3-heptafluoro-N-(1,1,2,2,3,3,3-heptafluoropropylsulfonyl)-N-[2-(2-phenyl-1,3-dioxolan-2-yl)ethyl]propane-1-sulfonamide is sourced from PubChem (CID 88946948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).