3,3-bis(trifluoromethylsulfonyl)propyl prop-2-enoate

C8H8F6O6S2 — CID 87174633

IUPAC3,3-bis(trifluoromethylsulfonyl)propyl prop-2-enoate
SMILESC=CC(=O)OCCC(S(=O)(=O)C(F)(F)F)S(=O)(=O)C(F)(F)F
InChIInChI=1S/C8H8F6O6S2/c1-2-5(15)20-4-3-6(21(16,17)7(9,10)11)22(18,19)8(12,13)14/h2,6H,1,3-4H2
InChIKeyUBUHMRJYCOGAEG-UHFFFAOYSA-N
MW378.27 g/mol
LogP1.30
Rot. Bonds6

About 3,3-bis(trifluoromethylsulfonyl)propyl prop-2-enoate

3,3-bis(trifluoromethylsulfonyl)propyl prop-2-enoate (PubChem CID 87174633) has the molecular formula C8H8F6O6S2 and a molecular weight of 378.27 g/mol. Its IUPAC name is 3,3-bis(trifluoromethylsulfonyl)propyl prop-2-enoate.

Molecular Properties

Compound Name3,3-bis(trifluoromethylsulfonyl)propyl prop-2-enoate
PubChem CID87174633
Molecular FormulaC8H8F6O6S2
Molecular Weight378.27 g/mol
Exact Mass377.97
IUPAC Name3,3-bis(trifluoromethylsulfonyl)propyl prop-2-enoate
SMILESC=CC(=O)OCCC(S(=O)(=O)C(F)(F)F)S(=O)(=O)C(F)(F)F
InChIInChI=1S/C8H8F6O6S2/c1-2-5(15)20-4-3-6(21(16,17)7(9,10)11)22(18,19)8(12,13)14/h2,6H,1,3-4H2
InChIKeyUBUHMRJYCOGAEG-UHFFFAOYSA-N
XLogP1.30
TPSA94.58 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.27
LogP ≤ 51.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

Ethyl (2E)-3-(1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfinyl)prop-2-enoate
CID 138396358
Ethyl 3-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfinyl)prop-2-enoate
CID 162345483
2-[(Heptadecafluorooctyl)sulfonyl]ethyl 2-propenoate
CID 165363520
4-(2,2,2-Trifluoroethylsulfonyloxy)butyl prop-2-enoate
CID 53844984
2-(3,4,4,4-Tetrafluoro-3-(trifluoromethyl)butylsulfonyl)ethyl acrylate
CID 57709857
4,4-Bis(trifluoromethylsulfonyl)butan-2-yl 2-methylprop-2-enoate
CID 58193461
4,4-Bis(trifluoromethylsulfonyl)butan-2-yl prop-2-enoate
CID 58193490
2-[4,4-Bis(trifluoromethylsulfonyl)butan-2-yloxycarbonyloxy]ethyl prop-2-enoate
CID 58193518
[4-Methyl-1,1-bis(trifluoromethylsulfonyl)pentan-3-yl] prop-2-enoate
CID 58193530
6,6-Bis(trifluoromethylsulfonyl)hexan-3-yl prop-2-enoate
CID 58193532
1,1-Bis(trifluoromethylsulfonyl)pentan-3-yl prop-2-enoate
CID 58193543
5,5-Bis(trifluoromethylsulfonyl)pentan-2-yl prop-2-enoate
CID 58193547

Frequently Asked Questions

What is the IUPAC name of 3,3-bis(trifluoromethylsulfonyl)propyl prop-2-enoate?
The IUPAC name of 3,3-bis(trifluoromethylsulfonyl)propyl prop-2-enoate (CID 87174633) is 3,3-bis(trifluoromethylsulfonyl)propyl prop-2-enoate.
What is the SMILES notation for 3,3-bis(trifluoromethylsulfonyl)propyl prop-2-enoate?
The canonical SMILES for 3,3-bis(trifluoromethylsulfonyl)propyl prop-2-enoate is C=CC(=O)OCCC(S(=O)(=O)C(F)(F)F)S(=O)(=O)C(F)(F)F.
What is the InChIKey of 3,3-bis(trifluoromethylsulfonyl)propyl prop-2-enoate?
The InChIKey is UBUHMRJYCOGAEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8F6O6S2/c1-2-5(15)20-4-3-6(21(16,17)7(9,10)11)22(18,19)8(12,13)14/h2,6H,1,3-4H2.
What are the key properties of 3,3-bis(trifluoromethylsulfonyl)propyl prop-2-enoate?
3,3-bis(trifluoromethylsulfonyl)propyl prop-2-enoate has a molecular weight of 378.27 g/mol, XLogP of 1.30, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-bis(trifluoromethylsulfonyl)propyl prop-2-enoate is sourced from PubChem (CID 87174633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).