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

C17H19F14NO4S — CID 59689346

IUPAC2-[[6,7,7,7-tetrafluoro-4-[2,3,3,3-tetrafluoro-2-(trifluoromethyl)propyl]-6-(trifluoromethyl)heptyl]sulfonylamino]ethyl prop-2-enoate
SMILESC=CC(=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/C17H19F14NO4S/c1-2-11(33)36-6-5-32-37(34,35)7-3-4-10(8-12(18,14(20,21)22)15(23,24)25)9-13(19,16(26,27)28)17(29,30)31/h2,10,32H,1,3-9H2
InChIKeyDULJMCSIIOZOTP-UHFFFAOYSA-N
MW599.38 g/mol
LogP5.48
Rot. Bonds13

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

2-[[6,7,7,7-tetrafluoro-4-[2,3,3,3-tetrafluoro-2-(trifluoromethyl)propyl]-6-(trifluoromethyl)heptyl]sulfonylamino]ethyl prop-2-enoate (PubChem CID 59689346) has the molecular formula C17H19F14NO4S and a molecular weight of 599.38 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 prop-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 prop-2-enoate
PubChem CID59689346
Molecular FormulaC17H19F14NO4S
Molecular Weight599.38 g/mol
Exact Mass599.08
IUPAC Name2-[[6,7,7,7-tetrafluoro-4-[2,3,3,3-tetrafluoro-2-(trifluoromethyl)propyl]-6-(trifluoromethyl)heptyl]sulfonylamino]ethyl prop-2-enoate
SMILESC=CC(=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/C17H19F14NO4S/c1-2-11(33)36-6-5-32-37(34,35)7-3-4-10(8-12(18,14(20,21)22)15(23,24)25)9-13(19,16(26,27)28)17(29,30)31/h2,10,32H,1,3-9H2
InChIKeyDULJMCSIIOZOTP-UHFFFAOYSA-N
XLogP5.48
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500599.38
LogP ≤ 55.48
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]sulfonylamino]ethyl 2-methylprop-2-enoate
CID 59689371
2-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonylamino)ethyl prop-2-enoate
CID 87091666
2-(2-hydroxyethoxysulfonylamino)ethyl prop-2-enoate
CID 140576990
potassium 3-prop-2-enoyloxypropane-1-sulfonic acid
CID 22045911
2-[methyl-[3-[[6,7,7,7-tetrafluoro-4,6-bis(trifluoromethyl)heptyl]sulfonylamino]propyl]amino]acetic acid
CID 58918829
potassium 3-prop-2-enoyloxypropane-1-sulfonate
CID 23663682
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-(trimethyl-λ4-sulfanyl)propyl prop-2-enoate
CID 150380231
(2-prop-2-enoyloxyethylamino)methanesulfonic acid
CID 150122074
2-(2,2,3,3,4,4,5,5,6,6,6-undecafluorohexylsulfonyl)ethyl prop-2-enoate
CID 140831611
[2,3,3,4,4,4-hexafluoro-2-(trifluoromethyl)butyl] prop-2-enoate
CID 21049849
4-prop-2-enoyloxybutane-1-sulfonic acid
CID 19833800

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 prop-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 prop-2-enoate (CID 59689346) is 2-[[6,7,7,7-tetrafluoro-4-[2,3,3,3-tetrafluoro-2-(trifluoromethyl)propyl]-6-(trifluoromethyl)heptyl]sulfonylamino]ethyl prop-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 prop-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 prop-2-enoate is C=CC(=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 prop-2-enoate?
The InChIKey is DULJMCSIIOZOTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19F14NO4S/c1-2-11(33)36-6-5-32-37(34,35)7-3-4-10(8-12(18,14(20,21)22)15(23,24)25)9-13(19,16(26,27)28)17(29,30)31/h2,10,32H,1,3-9H2.
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 prop-2-enoate?
2-[[6,7,7,7-tetrafluoro-4-[2,3,3,3-tetrafluoro-2-(trifluoromethyl)propyl]-6-(trifluoromethyl)heptyl]sulfonylamino]ethyl prop-2-enoate has a molecular weight of 599.38 g/mol, XLogP of 5.48, 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 prop-2-enoate is sourced from PubChem (CID 59689346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).