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

C10H12F6O6S2 — CID 58193461

IUPAC4,4-bis(trifluoromethylsulfonyl)butan-2-yl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC(C)CC(S(=O)(=O)C(F)(F)F)S(=O)(=O)C(F)(F)F
InChIInChI=1S/C10H12F6O6S2/c1-5(2)8(17)22-6(3)4-7(23(18,19)9(11,12)13)24(20,21)10(14,15)16/h6-7H,1,4H2,2-3H3
InChIKeyVACAYTBZAULWQA-UHFFFAOYSA-N
MW406.32 g/mol
LogP2.08
Rot. Bonds6

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

4,4-bis(trifluoromethylsulfonyl)butan-2-yl 2-methylprop-2-enoate (PubChem CID 58193461) has the molecular formula C10H12F6O6S2 and a molecular weight of 406.32 g/mol. Its IUPAC name is 4,4-bis(trifluoromethylsulfonyl)butan-2-yl 2-methylprop-2-enoate.

Molecular Properties

Compound Name4,4-bis(trifluoromethylsulfonyl)butan-2-yl 2-methylprop-2-enoate
PubChem CID58193461
Molecular FormulaC10H12F6O6S2
Molecular Weight406.32 g/mol
Exact Mass406.00
IUPAC Name4,4-bis(trifluoromethylsulfonyl)butan-2-yl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC(C)CC(S(=O)(=O)C(F)(F)F)S(=O)(=O)C(F)(F)F
InChIInChI=1S/C10H12F6O6S2/c1-5(2)8(17)22-6(3)4-7(23(18,19)9(11,12)13)24(20,21)10(14,15)16/h6-7H,1,4H2,2-3H3
InChIKeyVACAYTBZAULWQA-UHFFFAOYSA-N
XLogP2.08
TPSA94.58 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.32
LogP ≤ 52.08
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 4,4-bis(trifluoromethylsulfonyl)butan-2-yl 2-methylprop-2-enoate?
The IUPAC name of 4,4-bis(trifluoromethylsulfonyl)butan-2-yl 2-methylprop-2-enoate (CID 58193461) is 4,4-bis(trifluoromethylsulfonyl)butan-2-yl 2-methylprop-2-enoate.
What is the SMILES notation for 4,4-bis(trifluoromethylsulfonyl)butan-2-yl 2-methylprop-2-enoate?
The canonical SMILES for 4,4-bis(trifluoromethylsulfonyl)butan-2-yl 2-methylprop-2-enoate is C=C(C)C(=O)OC(C)CC(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 2-methylprop-2-enoate?
The InChIKey is VACAYTBZAULWQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12F6O6S2/c1-5(2)8(17)22-6(3)4-7(23(18,19)9(11,12)13)24(20,21)10(14,15)16/h6-7H,1,4H2,2-3H3.
What are the key properties of 4,4-bis(trifluoromethylsulfonyl)butan-2-yl 2-methylprop-2-enoate?
4,4-bis(trifluoromethylsulfonyl)butan-2-yl 2-methylprop-2-enoate has a molecular weight of 406.32 g/mol, XLogP of 2.08, 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 2-methylprop-2-enoate is sourced from PubChem (CID 58193461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).