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

C12H16F6O6S2 — CID 58193456

IUPAC[4-methyl-1,1-bis(trifluoromethylsulfonyl)pentan-3-yl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC(CC(S(=O)(=O)C(F)(F)F)S(=O)(=O)C(F)(F)F)C(C)C
InChIInChI=1S/C12H16F6O6S2/c1-6(2)8(24-10(19)7(3)4)5-9(25(20,21)11(13,14)15)26(22,23)12(16,17)18/h6,8-9H,3,5H2,1-2,4H3
InChIKeyNCNPHZNASXFFPI-UHFFFAOYSA-N
MW434.38 g/mol
LogP2.72
Rot. Bonds7

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

[4-methyl-1,1-bis(trifluoromethylsulfonyl)pentan-3-yl] 2-methylprop-2-enoate (PubChem CID 58193456) has the molecular formula C12H16F6O6S2 and a molecular weight of 434.38 g/mol. Its IUPAC name is [4-methyl-1,1-bis(trifluoromethylsulfonyl)pentan-3-yl] 2-methylprop-2-enoate.

Molecular Properties

Compound Name[4-methyl-1,1-bis(trifluoromethylsulfonyl)pentan-3-yl] 2-methylprop-2-enoate
PubChem CID58193456
Molecular FormulaC12H16F6O6S2
Molecular Weight434.38 g/mol
Exact Mass434.03
IUPAC Name[4-methyl-1,1-bis(trifluoromethylsulfonyl)pentan-3-yl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC(CC(S(=O)(=O)C(F)(F)F)S(=O)(=O)C(F)(F)F)C(C)C
InChIInChI=1S/C12H16F6O6S2/c1-6(2)8(24-10(19)7(3)4)5-9(25(20,21)11(13,14)15)26(22,23)12(16,17)18/h6,8-9H,3,5H2,1-2,4H3
InChIKeyNCNPHZNASXFFPI-UHFFFAOYSA-N
XLogP2.72
TPSA94.58 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.38
LogP ≤ 52.72
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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Frequently Asked Questions

What is the IUPAC name of [4-methyl-1,1-bis(trifluoromethylsulfonyl)pentan-3-yl] 2-methylprop-2-enoate?
The IUPAC name of [4-methyl-1,1-bis(trifluoromethylsulfonyl)pentan-3-yl] 2-methylprop-2-enoate (CID 58193456) is [4-methyl-1,1-bis(trifluoromethylsulfonyl)pentan-3-yl] 2-methylprop-2-enoate.
What is the SMILES notation for [4-methyl-1,1-bis(trifluoromethylsulfonyl)pentan-3-yl] 2-methylprop-2-enoate?
The canonical SMILES for [4-methyl-1,1-bis(trifluoromethylsulfonyl)pentan-3-yl] 2-methylprop-2-enoate is C=C(C)C(=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] 2-methylprop-2-enoate?
The InChIKey is NCNPHZNASXFFPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16F6O6S2/c1-6(2)8(24-10(19)7(3)4)5-9(25(20,21)11(13,14)15)26(22,23)12(16,17)18/h6,8-9H,3,5H2,1-2,4H3.
What are the key properties of [4-methyl-1,1-bis(trifluoromethylsulfonyl)pentan-3-yl] 2-methylprop-2-enoate?
[4-methyl-1,1-bis(trifluoromethylsulfonyl)pentan-3-yl] 2-methylprop-2-enoate has a molecular weight of 434.38 g/mol, XLogP of 2.72, 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] 2-methylprop-2-enoate is sourced from PubChem (CID 58193456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).