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

C10H12F6O6S2 — CID 58193543

IUPAC1,1-bis(trifluoromethylsulfonyl)pentan-3-yl prop-2-enoate
SMILESC=CC(=O)OC(CC)CC(S(=O)(=O)C(F)(F)F)S(=O)(=O)C(F)(F)F
InChIInChI=1S/C10H12F6O6S2/c1-3-6(22-7(17)4-2)5-8(23(18,19)9(11,12)13)24(20,21)10(14,15)16/h4,6,8H,2-3,5H2,1H3
InChIKeyUZXVFXVZXHBYFK-UHFFFAOYSA-N
MW406.32 g/mol
LogP2.08
Rot. Bonds7

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

1,1-bis(trifluoromethylsulfonyl)pentan-3-yl prop-2-enoate (PubChem CID 58193543) has the molecular formula C10H12F6O6S2 and a molecular weight of 406.32 g/mol. Its IUPAC name is 1,1-bis(trifluoromethylsulfonyl)pentan-3-yl prop-2-enoate.

Molecular Properties

Compound Name1,1-bis(trifluoromethylsulfonyl)pentan-3-yl prop-2-enoate
PubChem CID58193543
Molecular FormulaC10H12F6O6S2
Molecular Weight406.32 g/mol
Exact Mass406.00
IUPAC Name1,1-bis(trifluoromethylsulfonyl)pentan-3-yl prop-2-enoate
SMILESC=CC(=O)OC(CC)CC(S(=O)(=O)C(F)(F)F)S(=O)(=O)C(F)(F)F
InChIInChI=1S/C10H12F6O6S2/c1-3-6(22-7(17)4-2)5-8(23(18,19)9(11,12)13)24(20,21)10(14,15)16/h4,6,8H,2-3,5H2,1H3
InChIKeyUZXVFXVZXHBYFK-UHFFFAOYSA-N
XLogP2.08
TPSA94.58 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
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 1,1-bis(trifluoromethylsulfonyl)pentan-3-yl prop-2-enoate?
The IUPAC name of 1,1-bis(trifluoromethylsulfonyl)pentan-3-yl prop-2-enoate (CID 58193543) is 1,1-bis(trifluoromethylsulfonyl)pentan-3-yl prop-2-enoate.
What is the SMILES notation for 1,1-bis(trifluoromethylsulfonyl)pentan-3-yl prop-2-enoate?
The canonical SMILES for 1,1-bis(trifluoromethylsulfonyl)pentan-3-yl prop-2-enoate is C=CC(=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 prop-2-enoate?
The InChIKey is UZXVFXVZXHBYFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12F6O6S2/c1-3-6(22-7(17)4-2)5-8(23(18,19)9(11,12)13)24(20,21)10(14,15)16/h4,6,8H,2-3,5H2,1H3.
What are the key properties of 1,1-bis(trifluoromethylsulfonyl)pentan-3-yl prop-2-enoate?
1,1-bis(trifluoromethylsulfonyl)pentan-3-yl prop-2-enoate has a molecular weight of 406.32 g/mol, XLogP of 2.08, 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 prop-2-enoate is sourced from PubChem (CID 58193543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).