1,1-bis(trifluoromethylsulfonyl)pentan-3-yl 2-methylprop-2-enoate

C11H14F6O6S2 — CID 58193509

IUPAC1,1-bis(trifluoromethylsulfonyl)pentan-3-yl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC(CC)CC(S(=O)(=O)C(F)(F)F)S(=O)(=O)C(F)(F)F
InChIInChI=1S/C11H14F6O6S2/c1-4-7(23-9(18)6(2)3)5-8(24(19,20)10(12,13)14)25(21,22)11(15,16)17/h7-8H,2,4-5H2,1,3H3
InChIKeyVBEZBUHUBSLNCL-UHFFFAOYSA-N
MW420.35 g/mol
LogP2.47
Rot. Bonds7

About 1,1-bis(trifluoromethylsulfonyl)pentan-3-yl 2-methylprop-2-enoate

1,1-bis(trifluoromethylsulfonyl)pentan-3-yl 2-methylprop-2-enoate (PubChem CID 58193509) has the molecular formula C11H14F6O6S2 and a molecular weight of 420.35 g/mol. Its IUPAC name is 1,1-bis(trifluoromethylsulfonyl)pentan-3-yl 2-methylprop-2-enoate.

Molecular Properties

Compound Name1,1-bis(trifluoromethylsulfonyl)pentan-3-yl 2-methylprop-2-enoate
PubChem CID58193509
Molecular FormulaC11H14F6O6S2
Molecular Weight420.35 g/mol
Exact Mass420.01
IUPAC Name1,1-bis(trifluoromethylsulfonyl)pentan-3-yl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC(CC)CC(S(=O)(=O)C(F)(F)F)S(=O)(=O)C(F)(F)F
InChIInChI=1S/C11H14F6O6S2/c1-4-7(23-9(18)6(2)3)5-8(24(19,20)10(12,13)14)25(21,22)11(15,16)17/h7-8H,2,4-5H2,1,3H3
InChIKeyVBEZBUHUBSLNCL-UHFFFAOYSA-N
XLogP2.47
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 ≤ 52.47
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 1,1-bis(trifluoromethylsulfonyl)pentan-3-yl 2-methylprop-2-enoate?
The IUPAC name of 1,1-bis(trifluoromethylsulfonyl)pentan-3-yl 2-methylprop-2-enoate (CID 58193509) is 1,1-bis(trifluoromethylsulfonyl)pentan-3-yl 2-methylprop-2-enoate.
What is the SMILES notation for 1,1-bis(trifluoromethylsulfonyl)pentan-3-yl 2-methylprop-2-enoate?
The canonical SMILES for 1,1-bis(trifluoromethylsulfonyl)pentan-3-yl 2-methylprop-2-enoate is C=C(C)C(=O)OC(CC)CC(S(=O)(=O)C(F)(F)F)S(=O)(=O)C(F)(F)F.
What is the InChIKey of 1,1-bis(trifluoromethylsulfonyl)pentan-3-yl 2-methylprop-2-enoate?
The InChIKey is VBEZBUHUBSLNCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14F6O6S2/c1-4-7(23-9(18)6(2)3)5-8(24(19,20)10(12,13)14)25(21,22)11(15,16)17/h7-8H,2,4-5H2,1,3H3.
What are the key properties of 1,1-bis(trifluoromethylsulfonyl)pentan-3-yl 2-methylprop-2-enoate?
1,1-bis(trifluoromethylsulfonyl)pentan-3-yl 2-methylprop-2-enoate has a molecular weight of 420.35 g/mol, XLogP of 2.47, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-bis(trifluoromethylsulfonyl)pentan-3-yl 2-methylprop-2-enoate is sourced from PubChem (CID 58193509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).