1,1-bis(trifluoromethylsulfonyl)pentan-3-yl but-3-enoate

C11H14F6O6S2 — CID 58193533

IUPAC1,1-bis(trifluoromethylsulfonyl)pentan-3-yl but-3-enoate
SMILESC=CCC(=O)OC(CC)CC(S(=O)(=O)C(F)(F)F)S(=O)(=O)C(F)(F)F
InChIInChI=1S/C11H14F6O6S2/c1-3-5-8(18)23-7(4-2)6-9(24(19,20)10(12,13)14)25(21,22)11(15,16)17/h3,7,9H,1,4-6H2,2H3
InChIKeyYOBDNXZGHZPWLE-UHFFFAOYSA-N
MW420.35 g/mol
LogP2.47
Rot. Bonds8

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

1,1-bis(trifluoromethylsulfonyl)pentan-3-yl but-3-enoate (PubChem CID 58193533) has the molecular formula C11H14F6O6S2 and a molecular weight of 420.35 g/mol. Its IUPAC name is 1,1-bis(trifluoromethylsulfonyl)pentan-3-yl but-3-enoate.

Molecular Properties

Compound Name1,1-bis(trifluoromethylsulfonyl)pentan-3-yl but-3-enoate
PubChem CID58193533
Molecular FormulaC11H14F6O6S2
Molecular Weight420.35 g/mol
Exact Mass420.01
IUPAC Name1,1-bis(trifluoromethylsulfonyl)pentan-3-yl but-3-enoate
SMILESC=CCC(=O)OC(CC)CC(S(=O)(=O)C(F)(F)F)S(=O)(=O)C(F)(F)F
InChIInChI=1S/C11H14F6O6S2/c1-3-5-8(18)23-7(4-2)6-9(24(19,20)10(12,13)14)25(21,22)11(15,16)17/h3,7,9H,1,4-6H2,2H3
InChIKeyYOBDNXZGHZPWLE-UHFFFAOYSA-N
XLogP2.47
TPSA94.58 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.35
LogP ≤ 52.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[2-methyl-6,6-bis(trifluoromethylsulfonyl)hexan-3-yl] but-3-enoate
CID 58193508
N-[4,4-bis(trifluoromethylsulfonyl)butan-2-yl]prop-2-enamide
CID 89253772
2-[4,4-bis(trifluoromethylsulfonyl)butan-2-yloxycarbonyloxy]ethyl prop-2-enoate
CID 58193518
1-[4,4-bis(trifluoromethylsulfonyl)butan-2-yl]-3-prop-2-enylurea
CID 58195757
1-(1,1,2,2,2-pentafluoroethylsulfonyl)-1-(trifluoromethylsulfonyl)pentan-3-ol
CID 88964966
pentan-3-yl (E)-hex-3-enoate
CID 20667360
4-bromo-2-ethyl-6,6-bis(trifluoromethylsulfonyl)hexanoic acid
CID 88738793
1,1,1-trifluoro-2-(trifluoromethyl)-4,4-bis(trifluoromethylsulfonyl)butane
CID 139244923
1-(trifluoromethylsulfonylamino)butan-2-yl propanoate
CID 90142807
(2-methyl-4-methylidenehexan-3-yl) but-3-enoate
CID 123375586
[(2S,4S)-4-hydroxy-3-methylidenepentan-2-yl] but-3-enoate
CID 23726587
[1-cyclohexyl-3,3-bis(trifluoromethylsulfonyl)propyl] 3-methylbut-3-enoate
CID 58193470

Frequently Asked Questions

What is the IUPAC name of 1,1-bis(trifluoromethylsulfonyl)pentan-3-yl but-3-enoate?
The IUPAC name of 1,1-bis(trifluoromethylsulfonyl)pentan-3-yl but-3-enoate (CID 58193533) is 1,1-bis(trifluoromethylsulfonyl)pentan-3-yl but-3-enoate.
What is the SMILES notation for 1,1-bis(trifluoromethylsulfonyl)pentan-3-yl but-3-enoate?
The canonical SMILES for 1,1-bis(trifluoromethylsulfonyl)pentan-3-yl but-3-enoate is C=CCC(=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 but-3-enoate?
The InChIKey is YOBDNXZGHZPWLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14F6O6S2/c1-3-5-8(18)23-7(4-2)6-9(24(19,20)10(12,13)14)25(21,22)11(15,16)17/h3,7,9H,1,4-6H2,2H3.
What are the key properties of 1,1-bis(trifluoromethylsulfonyl)pentan-3-yl but-3-enoate?
1,1-bis(trifluoromethylsulfonyl)pentan-3-yl but-3-enoate has a molecular weight of 420.35 g/mol, XLogP of 2.47, 8 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 but-3-enoate is sourced from PubChem (CID 58193533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).