[4-methyl-1,1-bis(trifluoromethylsulfonyl)pentan-3-yl] prop-2-enoate

C11H14F6O6S2 — CID 58193530

IUPAC[4-methyl-1,1-bis(trifluoromethylsulfonyl)pentan-3-yl] prop-2-enoate
SMILESC=CC(=O)OC(CC(S(=O)(=O)C(F)(F)F)S(=O)(=O)C(F)(F)F)C(C)C
InChIInChI=1S/C11H14F6O6S2/c1-4-8(18)23-7(6(2)3)5-9(24(19,20)10(12,13)14)25(21,22)11(15,16)17/h4,6-7,9H,1,5H2,2-3H3
InChIKeyMHGGPPPJWDIGIH-UHFFFAOYSA-N
MW420.35 g/mol
LogP2.33
Rot. Bonds7

About [4-methyl-1,1-bis(trifluoromethylsulfonyl)pentan-3-yl] prop-2-enoate

[4-methyl-1,1-bis(trifluoromethylsulfonyl)pentan-3-yl] prop-2-enoate (PubChem CID 58193530) has the molecular formula C11H14F6O6S2 and a molecular weight of 420.35 g/mol. Its IUPAC name is [4-methyl-1,1-bis(trifluoromethylsulfonyl)pentan-3-yl] prop-2-enoate.

Molecular Properties

Compound Name[4-methyl-1,1-bis(trifluoromethylsulfonyl)pentan-3-yl] prop-2-enoate
PubChem CID58193530
Molecular FormulaC11H14F6O6S2
Molecular Weight420.35 g/mol
Exact Mass420.01
IUPAC Name[4-methyl-1,1-bis(trifluoromethylsulfonyl)pentan-3-yl] prop-2-enoate
SMILESC=CC(=O)OC(CC(S(=O)(=O)C(F)(F)F)S(=O)(=O)C(F)(F)F)C(C)C
InChIInChI=1S/C11H14F6O6S2/c1-4-8(18)23-7(6(2)3)5-9(24(19,20)10(12,13)14)25(21,22)11(15,16)17/h4,6-7,9H,1,5H2,2-3H3
InChIKeyMHGGPPPJWDIGIH-UHFFFAOYSA-N
XLogP2.33
TPSA94.58 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.35
LogP ≤ 52.33
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

2-(3,4,4,4-Tetrafluoro-3-(trifluoromethyl)butylsulfonyl)ethyl acrylate
CID 57709857
[4-Methyl-1,1-bis(trifluoromethylsulfonyl)pentan-3-yl] 2-methylprop-2-enoate
CID 58193456
[2-Methyl-6,6-bis(trifluoromethylsulfonyl)hexan-3-yl] 2-methylprop-2-enoate
CID 58193459
4,4-Bis(trifluoromethylsulfonyl)butan-2-yl 2-methylprop-2-enoate
CID 58193461
[2-Methyl-6,6-bis(trifluoromethylsulfonyl)hexan-3-yl] prop-2-enoate
CID 58193479
4,4-Bis(trifluoromethylsulfonyl)butan-2-yl prop-2-enoate
CID 58193490
1,1-Bis(trifluoromethylsulfonyl)pentan-3-yl 2-methylprop-2-enoate
CID 58193509
5,5-Bis(trifluoromethylsulfonyl)pentan-2-yl 2-methylprop-2-enoate
CID 58193511
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
CID 58195707
CID 58195707

Frequently Asked Questions

What is the IUPAC name of [4-methyl-1,1-bis(trifluoromethylsulfonyl)pentan-3-yl] prop-2-enoate?
The IUPAC name of [4-methyl-1,1-bis(trifluoromethylsulfonyl)pentan-3-yl] prop-2-enoate (CID 58193530) is [4-methyl-1,1-bis(trifluoromethylsulfonyl)pentan-3-yl] prop-2-enoate.
What is the SMILES notation for [4-methyl-1,1-bis(trifluoromethylsulfonyl)pentan-3-yl] prop-2-enoate?
The canonical SMILES for [4-methyl-1,1-bis(trifluoromethylsulfonyl)pentan-3-yl] prop-2-enoate is C=CC(=O)OC(CC(S(=O)(=O)C(F)(F)F)S(=O)(=O)C(F)(F)F)C(C)C.
What is the InChIKey of [4-methyl-1,1-bis(trifluoromethylsulfonyl)pentan-3-yl] prop-2-enoate?
The InChIKey is MHGGPPPJWDIGIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14F6O6S2/c1-4-8(18)23-7(6(2)3)5-9(24(19,20)10(12,13)14)25(21,22)11(15,16)17/h4,6-7,9H,1,5H2,2-3H3.
What are the key properties of [4-methyl-1,1-bis(trifluoromethylsulfonyl)pentan-3-yl] prop-2-enoate?
[4-methyl-1,1-bis(trifluoromethylsulfonyl)pentan-3-yl] prop-2-enoate has a molecular weight of 420.35 g/mol, XLogP of 2.33, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-methyl-1,1-bis(trifluoromethylsulfonyl)pentan-3-yl] prop-2-enoate is sourced from PubChem (CID 58193530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).