[2-methyl-6,6-bis(trifluoromethylsulfonyl)hexan-3-yl] but-3-enoate

C13H18F6O6S2 — CID 58193508

IUPAC[2-methyl-6,6-bis(trifluoromethylsulfonyl)hexan-3-yl] but-3-enoate
SMILESC=CCC(=O)OC(CCC(S(=O)(=O)C(F)(F)F)S(=O)(=O)C(F)(F)F)C(C)C
InChIInChI=1S/C13H18F6O6S2/c1-4-5-10(20)25-9(8(2)3)6-7-11(26(21,22)12(14,15)16)27(23,24)13(17,18)19/h4,8-9,11H,1,5-7H2,2-3H3
InChIKeyMDRYKLQLLVYREA-UHFFFAOYSA-N
MW448.40 g/mol
LogP3.11
Rot. Bonds9

About [2-methyl-6,6-bis(trifluoromethylsulfonyl)hexan-3-yl] but-3-enoate

[2-methyl-6,6-bis(trifluoromethylsulfonyl)hexan-3-yl] but-3-enoate (PubChem CID 58193508) has the molecular formula C13H18F6O6S2 and a molecular weight of 448.40 g/mol. Its IUPAC name is [2-methyl-6,6-bis(trifluoromethylsulfonyl)hexan-3-yl] but-3-enoate.

Molecular Properties

Compound Name[2-methyl-6,6-bis(trifluoromethylsulfonyl)hexan-3-yl] but-3-enoate
PubChem CID58193508
Molecular FormulaC13H18F6O6S2
Molecular Weight448.40 g/mol
Exact Mass448.04
IUPAC Name[2-methyl-6,6-bis(trifluoromethylsulfonyl)hexan-3-yl] but-3-enoate
SMILESC=CCC(=O)OC(CCC(S(=O)(=O)C(F)(F)F)S(=O)(=O)C(F)(F)F)C(C)C
InChIInChI=1S/C13H18F6O6S2/c1-4-5-10(20)25-9(8(2)3)6-7-11(26(21,22)12(14,15)16)27(23,24)13(17,18)19/h4,8-9,11H,1,5-7H2,2-3H3
InChIKeyMDRYKLQLLVYREA-UHFFFAOYSA-N
XLogP3.11
TPSA94.58 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.40
LogP ≤ 53.11
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

1,1-bis(trifluoromethylsulfonyl)pentan-3-yl but-3-enoate
CID 58193533
3-fluoro-1,1-bis(trifluoromethylsulfonyl)propane
CID 139244935
[(2S,4S)-4-hydroxy-3-methylidenepentan-2-yl] but-3-enoate
CID 23726587
(2-methyl-4-methylidenehexan-3-yl) but-3-enoate
CID 123375586
[4-methyl-1,1-bis(trifluoromethylsulfonyl)pentan-3-yl] 2-(2-bicyclo[2.2.1]hept-5-enyl)acetate
CID 58193480
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-[3,5-bis(1-but-3-enoyloxyethyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]ethyl but-3-enoate
CID 140568539
1-[4,4-bis(trifluoromethylsulfonyl)butan-2-yl]-3-prop-2-enylurea
CID 58195757
propan-2-yl 4,4-bis[(1,1-difluoro-2-oxo-2-propan-2-yloxyethyl)sulfonyl]butanoate
CID 118886338
[3-methyl-4,4-bis(trifluoromethylsulfonyl)butan-2-yl] prop-2-enoate
CID 89253768
5,5-bis(trifluoromethylsulfonyl)pentan-2-yl 3-(2-bicyclo[2.2.1]hept-5-enyl)propanoate
CID 58193541

Frequently Asked Questions

What is the IUPAC name of [2-methyl-6,6-bis(trifluoromethylsulfonyl)hexan-3-yl] but-3-enoate?
The IUPAC name of [2-methyl-6,6-bis(trifluoromethylsulfonyl)hexan-3-yl] but-3-enoate (CID 58193508) is [2-methyl-6,6-bis(trifluoromethylsulfonyl)hexan-3-yl] but-3-enoate.
What is the SMILES notation for [2-methyl-6,6-bis(trifluoromethylsulfonyl)hexan-3-yl] but-3-enoate?
The canonical SMILES for [2-methyl-6,6-bis(trifluoromethylsulfonyl)hexan-3-yl] but-3-enoate is C=CCC(=O)OC(CCC(S(=O)(=O)C(F)(F)F)S(=O)(=O)C(F)(F)F)C(C)C.
What is the InChIKey of [2-methyl-6,6-bis(trifluoromethylsulfonyl)hexan-3-yl] but-3-enoate?
The InChIKey is MDRYKLQLLVYREA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18F6O6S2/c1-4-5-10(20)25-9(8(2)3)6-7-11(26(21,22)12(14,15)16)27(23,24)13(17,18)19/h4,8-9,11H,1,5-7H2,2-3H3.
What are the key properties of [2-methyl-6,6-bis(trifluoromethylsulfonyl)hexan-3-yl] but-3-enoate?
[2-methyl-6,6-bis(trifluoromethylsulfonyl)hexan-3-yl] but-3-enoate has a molecular weight of 448.40 g/mol, XLogP of 3.11, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-methyl-6,6-bis(trifluoromethylsulfonyl)hexan-3-yl] but-3-enoate is sourced from PubChem (CID 58193508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).