2-[4,4-bis(trifluoromethylsulfonyl)butan-2-yloxycarbonyloxy]ethyl prop-2-enoate

C12H14F6O9S2 — CID 58193518

IUPAC2-[4,4-bis(trifluoromethylsulfonyl)butan-2-yloxycarbonyloxy]ethyl prop-2-enoate
SMILESC=CC(=O)OCCOC(=O)OC(C)CC(S(=O)(=O)C(F)(F)F)S(=O)(=O)C(F)(F)F
InChIInChI=1S/C12H14F6O9S2/c1-3-8(19)25-4-5-26-10(20)27-7(2)6-9(28(21,22)11(13,14)15)29(23,24)12(16,17)18/h3,7,9H,1,4-6H2,2H3
InChIKeyZCHMGQAGCDAATK-UHFFFAOYSA-N
MW480.36 g/mol
LogP1.84
Rot. Bonds9

About 2-[4,4-bis(trifluoromethylsulfonyl)butan-2-yloxycarbonyloxy]ethyl prop-2-enoate

2-[4,4-bis(trifluoromethylsulfonyl)butan-2-yloxycarbonyloxy]ethyl prop-2-enoate (PubChem CID 58193518) has the molecular formula C12H14F6O9S2 and a molecular weight of 480.36 g/mol. Its IUPAC name is 2-[4,4-bis(trifluoromethylsulfonyl)butan-2-yloxycarbonyloxy]ethyl prop-2-enoate.

Molecular Properties

Compound Name2-[4,4-bis(trifluoromethylsulfonyl)butan-2-yloxycarbonyloxy]ethyl prop-2-enoate
PubChem CID58193518
Molecular FormulaC12H14F6O9S2
Molecular Weight480.36 g/mol
Exact Mass480.00
IUPAC Name2-[4,4-bis(trifluoromethylsulfonyl)butan-2-yloxycarbonyloxy]ethyl prop-2-enoate
SMILESC=CC(=O)OCCOC(=O)OC(C)CC(S(=O)(=O)C(F)(F)F)S(=O)(=O)C(F)(F)F
InChIInChI=1S/C12H14F6O9S2/c1-3-8(19)25-4-5-26-10(20)27-7(2)6-9(28(21,22)11(13,14)15)29(23,24)12(16,17)18/h3,7,9H,1,4-6H2,2H3
InChIKeyZCHMGQAGCDAATK-UHFFFAOYSA-N
XLogP1.84
TPSA130.11 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.36
LogP ≤ 51.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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

3-prop-2-enoyloxybutyl prop-2-enoate;2-prop-2-enoyloxyethyl prop-2-enoate
CID 162118365
3,3-difluorobutyl prop-2-enoate
CID 139844098
2-prop-2-enoyloxyethyl prop-2-enoate;zinc
CID 88622091
[3-methyl-4,4-bis(trifluoromethylsulfonyl)butan-2-yl] prop-2-enoate
CID 89253768
1-O-(2,4-dimethylpentan-3-yl) 5-O-(2-prop-2-enoyloxyethyl) 2,2,4,4-tetrafluoropentanedioate
CID 88573470
2-butan-2-yloxyethyl prop-2-enoate;fluoroethane;fluoromethane;methane;1,1,1,2-tetrafluoroethane
CID 158609624
2-prop-2-enoyloxyethyl 2-bromopropanoate
CID 10131189
2-acetyloxyethyl prop-2-enoate;tris(propan-2-ol);titanium(4+)
CID 11257663
3-prop-2-enoyloxypropane-1,1-disulfonic acid
CID 87960716
2-prop-2-enoyloxyethyl 2,4,4-trimethylpentanoate
CID 134267929
2-(2-hydroperoxypropoxy)ethyl prop-2-enoate
CID 118433563
1-(trifluoromethylsulfonylamino)propan-2-yl prop-2-enoate
CID 134465567

Frequently Asked Questions

What is the IUPAC name of 2-[4,4-bis(trifluoromethylsulfonyl)butan-2-yloxycarbonyloxy]ethyl prop-2-enoate?
The IUPAC name of 2-[4,4-bis(trifluoromethylsulfonyl)butan-2-yloxycarbonyloxy]ethyl prop-2-enoate (CID 58193518) is 2-[4,4-bis(trifluoromethylsulfonyl)butan-2-yloxycarbonyloxy]ethyl prop-2-enoate.
What is the SMILES notation for 2-[4,4-bis(trifluoromethylsulfonyl)butan-2-yloxycarbonyloxy]ethyl prop-2-enoate?
The canonical SMILES for 2-[4,4-bis(trifluoromethylsulfonyl)butan-2-yloxycarbonyloxy]ethyl prop-2-enoate is C=CC(=O)OCCOC(=O)OC(C)CC(S(=O)(=O)C(F)(F)F)S(=O)(=O)C(F)(F)F.
What is the InChIKey of 2-[4,4-bis(trifluoromethylsulfonyl)butan-2-yloxycarbonyloxy]ethyl prop-2-enoate?
The InChIKey is ZCHMGQAGCDAATK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14F6O9S2/c1-3-8(19)25-4-5-26-10(20)27-7(2)6-9(28(21,22)11(13,14)15)29(23,24)12(16,17)18/h3,7,9H,1,4-6H2,2H3.
What are the key properties of 2-[4,4-bis(trifluoromethylsulfonyl)butan-2-yloxycarbonyloxy]ethyl prop-2-enoate?
2-[4,4-bis(trifluoromethylsulfonyl)butan-2-yloxycarbonyloxy]ethyl prop-2-enoate has a molecular weight of 480.36 g/mol, XLogP of 1.84, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4,4-bis(trifluoromethylsulfonyl)butan-2-yloxycarbonyloxy]ethyl prop-2-enoate is sourced from PubChem (CID 58193518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).