4,4-bis(trifluoromethylsulfonyl)butan-2-yl benzoate

C13H11F6O6S2- — CID 58195638

IUPAC4,4-bis(trifluoromethylsulfonyl)butan-2-yl benzoate
SMILESCC(C[C-](S(=O)(=O)C(F)(F)F)S(=O)(=O)C(F)(F)F)OC(=O)c1ccccc1
InChIInChI=1S/C13H11F6O6S2/c1-8(25-11(20)9-5-3-2-4-6-9)7-10(26(21,22)12(14,15)16)27(23,24)13(17,18)19/h2-6,8H,7H2,1H3/q-1
InChIKeyILFCNJHTBQEKNW-UHFFFAOYSA-N
MW441.35 g/mol
LogP2.98
Rot. Bonds6

About 4,4-bis(trifluoromethylsulfonyl)butan-2-yl benzoate

4,4-bis(trifluoromethylsulfonyl)butan-2-yl benzoate (PubChem CID 58195638) has the molecular formula C13H11F6O6S2- and a molecular weight of 441.35 g/mol. Its IUPAC name is 4,4-bis(trifluoromethylsulfonyl)butan-2-yl benzoate.

Molecular Properties

Compound Name4,4-bis(trifluoromethylsulfonyl)butan-2-yl benzoate
PubChem CID58195638
Molecular FormulaC13H11F6O6S2-
Molecular Weight441.35 g/mol
Exact Mass440.99
IUPAC Name4,4-bis(trifluoromethylsulfonyl)butan-2-yl benzoate
SMILESCC(C[C-](S(=O)(=O)C(F)(F)F)S(=O)(=O)C(F)(F)F)OC(=O)c1ccccc1
InChIInChI=1S/C13H11F6O6S2/c1-8(25-11(20)9-5-3-2-4-6-9)7-10(26(21,22)12(14,15)16)27(23,24)13(17,18)19/h2-6,8H,7H2,1H3/q-1
InChIKeyILFCNJHTBQEKNW-UHFFFAOYSA-N
XLogP2.98
TPSA94.58 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.35
LogP ≤ 52.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4,4-bis(trifluoromethylsulfonyl)butan-2-yl 4-hydroxybenzoate
CID 58195694
4,4-bis(trifluoromethylsulfonyl)butan-2-yl (4-hydroxyphenyl) carbonate
CID 58195747
2-benzoyloxy-1,1-difluoro-3-methylbutane-1-sulfonate
CID 170526970
[4-methyl-4-(trifluoromethylsulfanyl)pentan-2-yl] benzoate
CID 122219288
[(2S)-pentan-2-yl] benzoate
CID 101019298
[(2S)-2-benzoyloxypropyl] benzoate
CID 73416127
(5-hydroxy-5-methylhexan-2-yl) benzoate
CID 154709483
3-benzoyloxy-2,2-difluorobutanoic acid
CID 164747020
1-(2-methylpropanoyloxy)propan-2-yl benzoate
CID 142753435
1-benzoylperoxypropan-2-yl benzoate
CID 175513779
1-phenoxypropan-2-yl benzoate
CID 59854364
4,4-dimethoxybutan-2-yl benzoate
CID 10657559

Frequently Asked Questions

What is the IUPAC name of 4,4-bis(trifluoromethylsulfonyl)butan-2-yl benzoate?
The IUPAC name of 4,4-bis(trifluoromethylsulfonyl)butan-2-yl benzoate (CID 58195638) is 4,4-bis(trifluoromethylsulfonyl)butan-2-yl benzoate.
What is the SMILES notation for 4,4-bis(trifluoromethylsulfonyl)butan-2-yl benzoate?
The canonical SMILES for 4,4-bis(trifluoromethylsulfonyl)butan-2-yl benzoate is CC(C[C-](S(=O)(=O)C(F)(F)F)S(=O)(=O)C(F)(F)F)OC(=O)c1ccccc1.
What is the InChIKey of 4,4-bis(trifluoromethylsulfonyl)butan-2-yl benzoate?
The InChIKey is ILFCNJHTBQEKNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11F6O6S2/c1-8(25-11(20)9-5-3-2-4-6-9)7-10(26(21,22)12(14,15)16)27(23,24)13(17,18)19/h2-6,8H,7H2,1H3/q-1.
What are the key properties of 4,4-bis(trifluoromethylsulfonyl)butan-2-yl benzoate?
4,4-bis(trifluoromethylsulfonyl)butan-2-yl benzoate has a molecular weight of 441.35 g/mol, XLogP of 2.98, 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 benzoate is sourced from PubChem (CID 58195638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).