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

C18H20F14O4S — CID 59689350

IUPAC2-[6,7,7,7-tetrafluoro-4-[2,3,3,3-tetrafluoro-2-(trifluoromethyl)propyl]-6-(trifluoromethyl)heptyl]sulfonylethyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCS(=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/C18H20F14O4S/c1-10(2)12(33)36-5-7-37(34,35)6-3-4-11(8-13(19,15(21,22)23)16(24,25)26)9-14(20,17(27,28)29)18(30,31)32/h11H,1,3-9H2,2H3
InChIKeyZGRCQDYWZDHUPN-UHFFFAOYSA-N
MW598.39 g/mol
LogP6.36
Rot. Bonds12

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

2-[6,7,7,7-tetrafluoro-4-[2,3,3,3-tetrafluoro-2-(trifluoromethyl)propyl]-6-(trifluoromethyl)heptyl]sulfonylethyl 2-methylprop-2-enoate (PubChem CID 59689350) has the molecular formula C18H20F14O4S and a molecular weight of 598.39 g/mol. Its IUPAC name is 2-[6,7,7,7-tetrafluoro-4-[2,3,3,3-tetrafluoro-2-(trifluoromethyl)propyl]-6-(trifluoromethyl)heptyl]sulfonylethyl 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]sulfonylethyl 2-methylprop-2-enoate
PubChem CID59689350
Molecular FormulaC18H20F14O4S
Molecular Weight598.39 g/mol
Exact Mass598.09
IUPAC Name2-[6,7,7,7-tetrafluoro-4-[2,3,3,3-tetrafluoro-2-(trifluoromethyl)propyl]-6-(trifluoromethyl)heptyl]sulfonylethyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCS(=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/C18H20F14O4S/c1-10(2)12(33)36-5-7-37(34,35)6-3-4-11(8-13(19,15(21,22)23)16(24,25)26)9-14(20,17(27,28)29)18(30,31)32/h11H,1,3-9H2,2H3
InChIKeyZGRCQDYWZDHUPN-UHFFFAOYSA-N
XLogP6.36
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500598.39
LogP ≤ 56.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-[6,7,7,7-tetrafluoro-4-[2,3,3,3-tetrafluoro-2-(trifluoromethyl)propyl]-6-(trifluoromethyl)heptyl]sulfonylethyl 2-methylprop-2-enoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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
3-(2-methylprop-2-enoyloxy)propylsulfonyl-(1,1,2,2,2-pentafluoroethylsulfonyl)azanide
CID 170776197
2-(trifluoromethylsulfonylsulfamoyl)ethyl 2-methylprop-2-enoate
CID 88911957
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-(trifluoromethylsulfonylsulfamoyl)propyl 2-methylprop-2-enoate
CID 58364089
2-(2-methylprop-2-enoyloxy)ethanesulfonic acid;hydrate
CID 139744922
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
potassium;hydride;2-(2-methylprop-2-enoyloxy)ethanesulfonic acid
CID 173327634
[9-hydroxy-8-(hydroxymethyl)nonyl] 2-methylprop-2-enoate
CID 23046622
2-[bis(1,1,2,2,2-pentafluoroethylsulfonyl)amino]ethyl 2-methylprop-2-enoate
CID 87903552

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]sulfonylethyl 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]sulfonylethyl 2-methylprop-2-enoate (CID 59689350) is 2-[6,7,7,7-tetrafluoro-4-[2,3,3,3-tetrafluoro-2-(trifluoromethyl)propyl]-6-(trifluoromethyl)heptyl]sulfonylethyl 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]sulfonylethyl 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]sulfonylethyl 2-methylprop-2-enoate is C=C(C)C(=O)OCCS(=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]sulfonylethyl 2-methylprop-2-enoate?
The InChIKey is ZGRCQDYWZDHUPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20F14O4S/c1-10(2)12(33)36-5-7-37(34,35)6-3-4-11(8-13(19,15(21,22)23)16(24,25)26)9-14(20,17(27,28)29)18(30,31)32/h11H,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]sulfonylethyl 2-methylprop-2-enoate?
2-[6,7,7,7-tetrafluoro-4-[2,3,3,3-tetrafluoro-2-(trifluoromethyl)propyl]-6-(trifluoromethyl)heptyl]sulfonylethyl 2-methylprop-2-enoate has a molecular weight of 598.39 g/mol, XLogP of 6.36, 12 rotatable bonds, 0 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]sulfonylethyl 2-methylprop-2-enoate is sourced from PubChem (CID 59689350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).