1,1,2,2,3,3,4,4,4-nonafluoro-N-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)-N-[2-(2-phenyl-1,3-dioxolan-2-yl)ethyl]butane-1-sulfonamide

C19H13F18NO6S2 — CID 88946804

IUPAC1,1,2,2,3,3,4,4,4-nonafluoro-N-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)-N-[2-(2-phenyl-1,3-dioxolan-2-yl)ethyl]butane-1-sulfonamide
SMILESO=S(=O)(N(CCC1(c2ccccc2)OCCO1)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C19H13F18NO6S2/c20-12(21,16(28,29)30)14(24,25)18(34,35)45(39,40)38(7-6-11(43-8-9-44-11)10-4-2-1-3-5-10)46(41,42)19(36,37)15(26,27)13(22,23)17(31,32)33/h1-5H,6-9H2
InChIKeyUQAHNFQNMMAQII-UHFFFAOYSA-N
MW757.41 g/mol
LogP6.09
Rot. Bonds12

About 1,1,2,2,3,3,4,4,4-nonafluoro-N-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)-N-[2-(2-phenyl-1,3-dioxolan-2-yl)ethyl]butane-1-sulfonamide

1,1,2,2,3,3,4,4,4-nonafluoro-N-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)-N-[2-(2-phenyl-1,3-dioxolan-2-yl)ethyl]butane-1-sulfonamide (PubChem CID 88946804) has the molecular formula C19H13F18NO6S2 and a molecular weight of 757.41 g/mol. Its IUPAC name is 1,1,2,2,3,3,4,4,4-nonafluoro-N-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)-N-[2-(2-phenyl-1,3-dioxolan-2-yl)ethyl]butane-1-sulfonamide.

Molecular Properties

Compound Name1,1,2,2,3,3,4,4,4-nonafluoro-N-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)-N-[2-(2-phenyl-1,3-dioxolan-2-yl)ethyl]butane-1-sulfonamide
PubChem CID88946804
Molecular FormulaC19H13F18NO6S2
Molecular Weight757.41 g/mol
Exact Mass756.99
IUPAC Name1,1,2,2,3,3,4,4,4-nonafluoro-N-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)-N-[2-(2-phenyl-1,3-dioxolan-2-yl)ethyl]butane-1-sulfonamide
SMILESO=S(=O)(N(CCC1(c2ccccc2)OCCO1)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C19H13F18NO6S2/c20-12(21,16(28,29)30)14(24,25)18(34,35)45(39,40)38(7-6-11(43-8-9-44-11)10-4-2-1-3-5-10)46(41,42)19(36,37)15(26,27)13(22,23)17(31,32)33/h1-5H,6-9H2
InChIKeyUQAHNFQNMMAQII-UHFFFAOYSA-N
XLogP6.09
TPSA89.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500757.41
LogP ≤ 56.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 1,1,2,2,3,3,4,4,4-nonafluoro-N-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)-N-[2-(2-phenyl-1,3-dioxolan-2-yl)ethyl]butane-1-sulfonamide with MolForge

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Related Compounds

1,1,1-trifluoro-N-[(2-phenyl-1,3-dioxolan-2-yl)methyl]methanesulfonamide
CID 46702645
1,1,2,2,3,3-hexafluoro-N-methylsulfonyl-N-[2-(2-phenyl-1,3-dioxolan-2-yl)propyl]-3-piperidin-1-ylsulfonylpropane-1-sulfonamide
CID 58240351
1,1,2,2,3,3-hexafluoro-N-[2-(2-phenyl-1,3-dioxolan-2-yl)ethyl]-3-piperidin-1-ylsulfonyl-N-(trifluoromethylsulfonyl)propane-1-sulfonamide
CID 58240362
[2-[Methylsulfonyl(trifluoromethylsulfonyl)amino]-1-(2-phenyl-1,3-dioxolan-2-yl)ethyl] acetate
CID 58240370
4,4,5,5,6,6-Hexafluoro-2-[2-(2-phenyl-1,3-dioxolan-2-yl)ethyl]-1,3,2-dithiazinane 1,1,3,3-tetraoxide
CID 58240371
1,1,1-trifluoro-N-[2-(2-phenyl-1,3-dioxolan-2-yl)ethyl]-N-(trifluoromethylsulfonyl)methanesulfonamide
CID 58240376
1,1,1-trifluoro-N-methylsulfonyl-N-[2-(2-phenyl-1,3-dioxolan-2-yl)ethyl]methanesulfonamide
CID 58240390
1,1,1-trifluoro-N-[2-methyl-3-(2-phenyl-1,3-dioxolan-2-yl)butan-2-yl]-N-methylsulfonylmethanesulfonamide
CID 58240393
N-[2-(5,5-dimethyl-2-phenyl-1,3-dioxan-2-yl)ethyl]-1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide
CID 58240398
1-Adamantylmethyl 2,2-difluoro-2-[2-(2-phenyl-1,3-dioxolan-2-yl)ethyl-(trifluoromethylsulfonyl)sulfamoyl]acetate
CID 58240406
N-(3,3-dimethoxy-3-phenylpropyl)-1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide
CID 58240418
2,2,2-trifluoro-N-[2-(2-phenyl-1,3-dioxolan-2-yl)ethyl]-N-(trifluoromethylsulfonyl)acetamide
CID 58240427

Frequently Asked Questions

What is the IUPAC name of 1,1,2,2,3,3,4,4,4-nonafluoro-N-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)-N-[2-(2-phenyl-1,3-dioxolan-2-yl)ethyl]butane-1-sulfonamide?
The IUPAC name of 1,1,2,2,3,3,4,4,4-nonafluoro-N-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)-N-[2-(2-phenyl-1,3-dioxolan-2-yl)ethyl]butane-1-sulfonamide (CID 88946804) is 1,1,2,2,3,3,4,4,4-nonafluoro-N-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)-N-[2-(2-phenyl-1,3-dioxolan-2-yl)ethyl]butane-1-sulfonamide.
What is the SMILES notation for 1,1,2,2,3,3,4,4,4-nonafluoro-N-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)-N-[2-(2-phenyl-1,3-dioxolan-2-yl)ethyl]butane-1-sulfonamide?
The canonical SMILES for 1,1,2,2,3,3,4,4,4-nonafluoro-N-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)-N-[2-(2-phenyl-1,3-dioxolan-2-yl)ethyl]butane-1-sulfonamide is O=S(=O)(N(CCC1(c2ccccc2)OCCO1)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of 1,1,2,2,3,3,4,4,4-nonafluoro-N-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)-N-[2-(2-phenyl-1,3-dioxolan-2-yl)ethyl]butane-1-sulfonamide?
The InChIKey is UQAHNFQNMMAQII-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13F18NO6S2/c20-12(21,16(28,29)30)14(24,25)18(34,35)45(39,40)38(7-6-11(43-8-9-44-11)10-4-2-1-3-5-10)46(41,42)19(36,37)15(26,27)13(22,23)17(31,32)33/h1-5H,6-9H2.
What are the key properties of 1,1,2,2,3,3,4,4,4-nonafluoro-N-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)-N-[2-(2-phenyl-1,3-dioxolan-2-yl)ethyl]butane-1-sulfonamide?
1,1,2,2,3,3,4,4,4-nonafluoro-N-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)-N-[2-(2-phenyl-1,3-dioxolan-2-yl)ethyl]butane-1-sulfonamide has a molecular weight of 757.41 g/mol, XLogP of 6.09, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,2,2,3,3,4,4,4-nonafluoro-N-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)-N-[2-(2-phenyl-1,3-dioxolan-2-yl)ethyl]butane-1-sulfonamide is sourced from PubChem (CID 88946804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).