2-[[6,7,7,7-tetrafluoro-4-[2,3,3,3-tetrafluoro-2-(trifluoromethyl)propyl]-6-(trifluoromethyl)heptyl]sulfonylamino]ethyl 2-methylprop-2-enoate

C18H21F14NO4S — CID 59689371

IUPAC2-[[6,7,7,7-tetrafluoro-4-[2,3,3,3-tetrafluoro-2-(trifluoromethyl)propyl]-6-(trifluoromethyl)heptyl]sulfonylamino]ethyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCNS(=O)(=O)CCCC(CC(F)(C(F)(F)F)C(F)(F)F)CC(F)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C18H21F14NO4S/c1-10(2)12(34)37-6-5-33-38(35,36)7-3-4-11(8-13(19,15(21,22)23)16(24,25)26)9-14(20,17(27,28)29)18(30,31)32/h11,33H,1,3-9H2,2H3
InChIKeyZUNSFAURXSWQPW-UHFFFAOYSA-N
MW613.41 g/mol
LogP5.87
Rot. Bonds13

About 2-[[6,7,7,7-tetrafluoro-4-[2,3,3,3-tetrafluoro-2-(trifluoromethyl)propyl]-6-(trifluoromethyl)heptyl]sulfonylamino]ethyl 2-methylprop-2-enoate

2-[[6,7,7,7-tetrafluoro-4-[2,3,3,3-tetrafluoro-2-(trifluoromethyl)propyl]-6-(trifluoromethyl)heptyl]sulfonylamino]ethyl 2-methylprop-2-enoate (PubChem CID 59689371) has the molecular formula C18H21F14NO4S and a molecular weight of 613.41 g/mol. Its IUPAC name is 2-[[6,7,7,7-tetrafluoro-4-[2,3,3,3-tetrafluoro-2-(trifluoromethyl)propyl]-6-(trifluoromethyl)heptyl]sulfonylamino]ethyl 2-methylprop-2-enoate.

Molecular Properties

Compound Name2-[[6,7,7,7-tetrafluoro-4-[2,3,3,3-tetrafluoro-2-(trifluoromethyl)propyl]-6-(trifluoromethyl)heptyl]sulfonylamino]ethyl 2-methylprop-2-enoate
PubChem CID59689371
Molecular FormulaC18H21F14NO4S
Molecular Weight613.41 g/mol
Exact Mass613.10
IUPAC Name2-[[6,7,7,7-tetrafluoro-4-[2,3,3,3-tetrafluoro-2-(trifluoromethyl)propyl]-6-(trifluoromethyl)heptyl]sulfonylamino]ethyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCNS(=O)(=O)CCCC(CC(F)(C(F)(F)F)C(F)(F)F)CC(F)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C18H21F14NO4S/c1-10(2)12(34)37-6-5-33-38(35,36)7-3-4-11(8-13(19,15(21,22)23)16(24,25)26)9-14(20,17(27,28)29)18(30,31)32/h11,33H,1,3-9H2,2H3
InChIKeyZUNSFAURXSWQPW-UHFFFAOYSA-N
XLogP5.87
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500613.41
LogP ≤ 55.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-[6,7,7,7-tetrafluoro-4-[2,3,3,3-tetrafluoro-2-(trifluoromethyl)propyl]-6-(trifluoromethyl)heptyl]sulfonylethyl 2-methylprop-2-enoate
CID 59689350
2-methylprop-2-enoyl 2-methylprop-2-enoate;3,4,4,4-tetrafluoro-N-(2-hydroxyethyl)-3-(trifluoromethyl)butane-1-sulfonamide;2-[[3,4,4,4-tetrafluoro-3-(trifluoromethyl)butyl]sulfonylamino]ethyl 2-methylprop-2-enoate
CID 157371173
3-(trifluoromethylsulfonylsulfamoyl)propyl 2-methylprop-2-enoate
CID 58364089
2-(trifluoromethylsulfonylsulfamoyl)ethyl 2-methylprop-2-enoate
CID 88911957
3-(2-methylprop-2-enoyloxy)propylsulfonyl-(1,1,2,2,2-pentafluoroethylsulfonyl)azanide
CID 170776197
2-(2,2,3,3,3-pentafluoropropanoylamino)ethyl 2-methylprop-2-enoate
CID 91694697
sodium 3-(2-methylprop-2-enoyloxy)propylsulfonyl-(trifluoromethylsulfonyl)azanide
CID 162420868
[3,4,4,5,5,5-hexafluoro-3-(trifluoromethyl)pentyl] 2-methylprop-2-enoate
CID 135351657
[3,3,4,4,5,6,6,6-octafluoro-5-(trifluoromethylsulfonyl)hexyl] 2-methylprop-2-enoate
CID 122423662
(1,1,2,2,2-pentafluoroethylsulfonylamino)methyl 2-methylprop-2-enoate
CID 88560044
3-(trimethyl-λ4-sulfanyl)propyl 2-methylprop-2-enoate
CID 126489334
1,1,2,2-tetrafluoro-4-(2-methylprop-2-enoyloxy)butane-1-sulfonic acid
CID 58079068

Frequently Asked Questions

What is the IUPAC name of 2-[[6,7,7,7-tetrafluoro-4-[2,3,3,3-tetrafluoro-2-(trifluoromethyl)propyl]-6-(trifluoromethyl)heptyl]sulfonylamino]ethyl 2-methylprop-2-enoate?
The IUPAC name of 2-[[6,7,7,7-tetrafluoro-4-[2,3,3,3-tetrafluoro-2-(trifluoromethyl)propyl]-6-(trifluoromethyl)heptyl]sulfonylamino]ethyl 2-methylprop-2-enoate (CID 59689371) is 2-[[6,7,7,7-tetrafluoro-4-[2,3,3,3-tetrafluoro-2-(trifluoromethyl)propyl]-6-(trifluoromethyl)heptyl]sulfonylamino]ethyl 2-methylprop-2-enoate.
What is the SMILES notation for 2-[[6,7,7,7-tetrafluoro-4-[2,3,3,3-tetrafluoro-2-(trifluoromethyl)propyl]-6-(trifluoromethyl)heptyl]sulfonylamino]ethyl 2-methylprop-2-enoate?
The canonical SMILES for 2-[[6,7,7,7-tetrafluoro-4-[2,3,3,3-tetrafluoro-2-(trifluoromethyl)propyl]-6-(trifluoromethyl)heptyl]sulfonylamino]ethyl 2-methylprop-2-enoate is C=C(C)C(=O)OCCNS(=O)(=O)CCCC(CC(F)(C(F)(F)F)C(F)(F)F)CC(F)(C(F)(F)F)C(F)(F)F.
What is the InChIKey of 2-[[6,7,7,7-tetrafluoro-4-[2,3,3,3-tetrafluoro-2-(trifluoromethyl)propyl]-6-(trifluoromethyl)heptyl]sulfonylamino]ethyl 2-methylprop-2-enoate?
The InChIKey is ZUNSFAURXSWQPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21F14NO4S/c1-10(2)12(34)37-6-5-33-38(35,36)7-3-4-11(8-13(19,15(21,22)23)16(24,25)26)9-14(20,17(27,28)29)18(30,31)32/h11,33H,1,3-9H2,2H3.
What are the key properties of 2-[[6,7,7,7-tetrafluoro-4-[2,3,3,3-tetrafluoro-2-(trifluoromethyl)propyl]-6-(trifluoromethyl)heptyl]sulfonylamino]ethyl 2-methylprop-2-enoate?
2-[[6,7,7,7-tetrafluoro-4-[2,3,3,3-tetrafluoro-2-(trifluoromethyl)propyl]-6-(trifluoromethyl)heptyl]sulfonylamino]ethyl 2-methylprop-2-enoate has a molecular weight of 613.41 g/mol, XLogP of 5.87, 13 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[6,7,7,7-tetrafluoro-4-[2,3,3,3-tetrafluoro-2-(trifluoromethyl)propyl]-6-(trifluoromethyl)heptyl]sulfonylamino]ethyl 2-methylprop-2-enoate is sourced from PubChem (CID 59689371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).