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

C11H13F6O6S2- — CID 58195763

IUPAC4,4-bis(trifluoromethylsulfonyl)butan-2-yl pent-4-enoate
SMILESC=CCCC(=O)OC(C)C[C-](S(=O)(=O)C(F)(F)F)S(=O)(=O)C(F)(F)F
InChIInChI=1S/C11H13F6O6S2/c1-3-4-5-8(18)23-7(2)6-9(24(19,20)10(12,13)14)25(21,22)11(15,16)17/h3,7H,1,4-6H2,2H3/q-1
InChIKeyGPNUQYIUSPQJJD-UHFFFAOYSA-N
MW419.34 g/mol
LogP2.63
Rot. Bonds8

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

4,4-bis(trifluoromethylsulfonyl)butan-2-yl pent-4-enoate (PubChem CID 58195763) has the molecular formula C11H13F6O6S2- and a molecular weight of 419.34 g/mol. Its IUPAC name is 4,4-bis(trifluoromethylsulfonyl)butan-2-yl pent-4-enoate.

Molecular Properties

Compound Name4,4-bis(trifluoromethylsulfonyl)butan-2-yl pent-4-enoate
PubChem CID58195763
Molecular FormulaC11H13F6O6S2-
Molecular Weight419.34 g/mol
Exact Mass419.01
IUPAC Name4,4-bis(trifluoromethylsulfonyl)butan-2-yl pent-4-enoate
SMILESC=CCCC(=O)OC(C)C[C-](S(=O)(=O)C(F)(F)F)S(=O)(=O)C(F)(F)F
InChIInChI=1S/C11H13F6O6S2/c1-3-4-5-8(18)23-7(2)6-9(24(19,20)10(12,13)14)25(21,22)11(15,16)17/h3,7H,1,4-6H2,2H3/q-1
InChIKeyGPNUQYIUSPQJJD-UHFFFAOYSA-N
XLogP2.63
TPSA94.58 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.34
LogP ≤ 52.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4,4-bis(trifluoromethylsulfonyl)butan-2-yl pent-4-enoate?
The IUPAC name of 4,4-bis(trifluoromethylsulfonyl)butan-2-yl pent-4-enoate (CID 58195763) is 4,4-bis(trifluoromethylsulfonyl)butan-2-yl pent-4-enoate.
What is the SMILES notation for 4,4-bis(trifluoromethylsulfonyl)butan-2-yl pent-4-enoate?
The canonical SMILES for 4,4-bis(trifluoromethylsulfonyl)butan-2-yl pent-4-enoate is C=CCCC(=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 pent-4-enoate?
The InChIKey is GPNUQYIUSPQJJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13F6O6S2/c1-3-4-5-8(18)23-7(2)6-9(24(19,20)10(12,13)14)25(21,22)11(15,16)17/h3,7H,1,4-6H2,2H3/q-1.
What are the key properties of 4,4-bis(trifluoromethylsulfonyl)butan-2-yl pent-4-enoate?
4,4-bis(trifluoromethylsulfonyl)butan-2-yl pent-4-enoate has a molecular weight of 419.34 g/mol, XLogP of 2.63, 8 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 pent-4-enoate is sourced from PubChem (CID 58195763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).