[3-methyl-4,4-bis(trifluoromethylsulfonyl)butan-2-yl] prop-2-enoate

C10H12F6O6S2 — CID 89253768

IUPAC[3-methyl-4,4-bis(trifluoromethylsulfonyl)butan-2-yl] prop-2-enoate
SMILESC=CC(=O)OC(C)C(C)C(S(=O)(=O)C(F)(F)F)S(=O)(=O)C(F)(F)F
InChIInChI=1S/C10H12F6O6S2/c1-4-7(17)22-6(3)5(2)8(23(18,19)9(11,12)13)24(20,21)10(14,15)16/h4-6,8H,1H2,2-3H3
InChIKeyDBPWSZVOFTVJTH-UHFFFAOYSA-N
MW406.32 g/mol
LogP1.94
Rot. Bonds6

About [3-methyl-4,4-bis(trifluoromethylsulfonyl)butan-2-yl] prop-2-enoate

[3-methyl-4,4-bis(trifluoromethylsulfonyl)butan-2-yl] prop-2-enoate (PubChem CID 89253768) has the molecular formula C10H12F6O6S2 and a molecular weight of 406.32 g/mol. Its IUPAC name is [3-methyl-4,4-bis(trifluoromethylsulfonyl)butan-2-yl] prop-2-enoate.

Molecular Properties

Compound Name[3-methyl-4,4-bis(trifluoromethylsulfonyl)butan-2-yl] prop-2-enoate
PubChem CID89253768
Molecular FormulaC10H12F6O6S2
Molecular Weight406.32 g/mol
Exact Mass406.00
IUPAC Name[3-methyl-4,4-bis(trifluoromethylsulfonyl)butan-2-yl] prop-2-enoate
SMILESC=CC(=O)OC(C)C(C)C(S(=O)(=O)C(F)(F)F)S(=O)(=O)C(F)(F)F
InChIInChI=1S/C10H12F6O6S2/c1-4-7(17)22-6(3)5(2)8(23(18,19)9(11,12)13)24(20,21)10(14,15)16/h4-6,8H,1H2,2-3H3
InChIKeyDBPWSZVOFTVJTH-UHFFFAOYSA-N
XLogP1.94
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 ≤ 51.94
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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Related Compounds

(3,3,5,5,5-pentafluoro-4-hydroxypentan-2-yl) prop-2-enoate
CID 58995488
3-ethenoxybutan-2-yl prop-2-enoate
CID 141368584
1-(trifluoromethylsulfonylamino)propan-2-yl prop-2-enoate
CID 134465567
(1-hydroxy-2-methylpropyl) prop-2-enoate
CID 23103213
1-sulfamoylethyl prop-2-enoate
CID 19880963
[5-(dimethylamino)-3-hydroxypentan-2-yl] prop-2-enoate
CID 174539008
1-(1,1,1,2,3,3,3-heptafluoropropan-2-yloxy)ethyl prop-2-enoate
CID 154160428
1-(1-prop-2-enoyloxyethoxy)ethyl prop-2-enoate
CID 18008699
2-[4,4-bis(trifluoromethylsulfonyl)butan-2-yloxycarbonyloxy]ethyl prop-2-enoate
CID 58193518
3,3,4,4-tetrafluorohexan-2-yl prop-2-enoate
CID 141398863
3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-nonadecafluoroundecan-2-yl prop-2-enoate
CID 21257919
methanol;2-(1-prop-2-enoyloxyethyl)butanedioic acid
CID 174742630

Frequently Asked Questions

What is the IUPAC name of [3-methyl-4,4-bis(trifluoromethylsulfonyl)butan-2-yl] prop-2-enoate?
The IUPAC name of [3-methyl-4,4-bis(trifluoromethylsulfonyl)butan-2-yl] prop-2-enoate (CID 89253768) is [3-methyl-4,4-bis(trifluoromethylsulfonyl)butan-2-yl] prop-2-enoate.
What is the SMILES notation for [3-methyl-4,4-bis(trifluoromethylsulfonyl)butan-2-yl] prop-2-enoate?
The canonical SMILES for [3-methyl-4,4-bis(trifluoromethylsulfonyl)butan-2-yl] prop-2-enoate is C=CC(=O)OC(C)C(C)C(S(=O)(=O)C(F)(F)F)S(=O)(=O)C(F)(F)F.
What is the InChIKey of [3-methyl-4,4-bis(trifluoromethylsulfonyl)butan-2-yl] prop-2-enoate?
The InChIKey is DBPWSZVOFTVJTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12F6O6S2/c1-4-7(17)22-6(3)5(2)8(23(18,19)9(11,12)13)24(20,21)10(14,15)16/h4-6,8H,1H2,2-3H3.
What are the key properties of [3-methyl-4,4-bis(trifluoromethylsulfonyl)butan-2-yl] prop-2-enoate?
[3-methyl-4,4-bis(trifluoromethylsulfonyl)butan-2-yl] prop-2-enoate has a molecular weight of 406.32 g/mol, XLogP of 1.94, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-methyl-4,4-bis(trifluoromethylsulfonyl)butan-2-yl] prop-2-enoate is sourced from PubChem (CID 89253768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).