4,4-bis(trifluoromethylsulfonyl)butan-2-yl prop-2-enoate

C9H9F6O6S2- — CID 58195707

IUPAC4,4-bis(trifluoromethylsulfonyl)butan-2-yl prop-2-enoate
SMILESC=CC(=O)OC(C)C[C-](S(=O)(=O)C(F)(F)F)S(=O)(=O)C(F)(F)F
InChIInChI=1S/C9H9F6O6S2/c1-3-6(16)21-5(2)4-7(22(17,18)8(10,11)12)23(19,20)9(13,14)15/h3,5H,1,4H2,2H3/q-1
InChIKeyIMOSCGAATILIOW-UHFFFAOYSA-N
MW391.29 g/mol
LogP1.85
Rot. Bonds6

About 4,4-bis(trifluoromethylsulfonyl)butan-2-yl prop-2-enoate

4,4-bis(trifluoromethylsulfonyl)butan-2-yl prop-2-enoate (PubChem CID 58195707) has the molecular formula C9H9F6O6S2- and a molecular weight of 391.29 g/mol. Its IUPAC name is 4,4-bis(trifluoromethylsulfonyl)butan-2-yl prop-2-enoate.

Molecular Properties

Compound Name4,4-bis(trifluoromethylsulfonyl)butan-2-yl prop-2-enoate
PubChem CID58195707
Molecular FormulaC9H9F6O6S2-
Molecular Weight391.29 g/mol
Exact Mass390.98
IUPAC Name4,4-bis(trifluoromethylsulfonyl)butan-2-yl prop-2-enoate
SMILESC=CC(=O)OC(C)C[C-](S(=O)(=O)C(F)(F)F)S(=O)(=O)C(F)(F)F
InChIInChI=1S/C9H9F6O6S2/c1-3-6(16)21-5(2)4-7(22(17,18)8(10,11)12)23(19,20)9(13,14)15/h3,5H,1,4H2,2H3/q-1
InChIKeyIMOSCGAATILIOW-UHFFFAOYSA-N
XLogP1.85
TPSA94.58 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.29
LogP ≤ 51.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4,4-bis(trifluoromethylsulfonyl)butan-2-yl prop-2-enoate?
The IUPAC name of 4,4-bis(trifluoromethylsulfonyl)butan-2-yl prop-2-enoate (CID 58195707) is 4,4-bis(trifluoromethylsulfonyl)butan-2-yl prop-2-enoate.
What is the SMILES notation for 4,4-bis(trifluoromethylsulfonyl)butan-2-yl prop-2-enoate?
The canonical SMILES for 4,4-bis(trifluoromethylsulfonyl)butan-2-yl prop-2-enoate is C=CC(=O)OC(C)C[C-](S(=O)(=O)C(F)(F)F)S(=O)(=O)C(F)(F)F.
What is the InChIKey of 4,4-bis(trifluoromethylsulfonyl)butan-2-yl prop-2-enoate?
The InChIKey is IMOSCGAATILIOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9F6O6S2/c1-3-6(16)21-5(2)4-7(22(17,18)8(10,11)12)23(19,20)9(13,14)15/h3,5H,1,4H2,2H3/q-1.
What are the key properties of 4,4-bis(trifluoromethylsulfonyl)butan-2-yl prop-2-enoate?
4,4-bis(trifluoromethylsulfonyl)butan-2-yl prop-2-enoate has a molecular weight of 391.29 g/mol, XLogP of 1.85, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-bis(trifluoromethylsulfonyl)butan-2-yl prop-2-enoate is sourced from PubChem (CID 58195707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).