4,4-bis(trifluoromethylsulfonyl)butan-2-yl (4-hydroxyphenyl) carbonate

C13H11F6O8S2- — CID 58195747

IUPAC4,4-bis(trifluoromethylsulfonyl)butan-2-yl (4-hydroxyphenyl) carbonate
SMILESCC(C[C-](S(=O)(=O)C(F)(F)F)S(=O)(=O)C(F)(F)F)OC(=O)Oc1ccc(O)cc1
InChIInChI=1S/C13H11F6O8S2/c1-7(26-11(21)27-9-4-2-8(20)3-5-9)6-10(28(22,23)12(14,15)16)29(24,25)13(17,18)19/h2-5,7,20H,6H2,1H3/q-1
InChIKeyOOBNFTWVZCRWCY-UHFFFAOYSA-N
MW473.35 g/mol
LogP3.04
Rot. Bonds6

About 4,4-bis(trifluoromethylsulfonyl)butan-2-yl (4-hydroxyphenyl) carbonate

4,4-bis(trifluoromethylsulfonyl)butan-2-yl (4-hydroxyphenyl) carbonate (PubChem CID 58195747) has the molecular formula C13H11F6O8S2- and a molecular weight of 473.35 g/mol. Its IUPAC name is 4,4-bis(trifluoromethylsulfonyl)butan-2-yl (4-hydroxyphenyl) carbonate.

Molecular Properties

Compound Name4,4-bis(trifluoromethylsulfonyl)butan-2-yl (4-hydroxyphenyl) carbonate
PubChem CID58195747
Molecular FormulaC13H11F6O8S2-
Molecular Weight473.35 g/mol
Exact Mass472.98
IUPAC Name4,4-bis(trifluoromethylsulfonyl)butan-2-yl (4-hydroxyphenyl) carbonate
SMILESCC(C[C-](S(=O)(=O)C(F)(F)F)S(=O)(=O)C(F)(F)F)OC(=O)Oc1ccc(O)cc1
InChIInChI=1S/C13H11F6O8S2/c1-7(26-11(21)27-9-4-2-8(20)3-5-9)6-10(28(22,23)12(14,15)16)29(24,25)13(17,18)19/h2-5,7,20H,6H2,1H3/q-1
InChIKeyOOBNFTWVZCRWCY-UHFFFAOYSA-N
XLogP3.04
TPSA124.04 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.35
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'phenyl_carbonate', '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 benzoate
CID 58195638
tert-butyl (4-hydroxyphenyl) carbonate
CID 22345869
1-chloroethyl [4-(trifluoromethyl)phenyl] carbonate
CID 90353996
(4-hydroxyphenyl) 2-methylbutanoate
CID 14573373
[4-(hydroxyamino)phenyl] 1,1,1-trifluoropropan-2-yl carbonate
CID 123719010
4,4-bis(trifluoromethylsulfonyl)butan-2-yl 1,1,2,2,3,3-hexafluorobutane-1-sulfonate
CID 58195759
[(2S)-butan-2-yl] (4-nitrophenyl) carbonate
CID 138719604
butan-2-yl (4-nitrophenyl) carbonate
CID 58378341
(4-hydroxyphenyl) 2,4,4-trimethyl-2-propan-2-ylpentanoate
CID 123932868
(4-hydroxyphenyl) (4-propoxyphenyl) carbonate
CID 57144136
4-(4-hydroxyphenyl)phenol;methyl [4-(4-methylphenyl)phenyl] carbonate
CID 161066269

Frequently Asked Questions

What is the IUPAC name of 4,4-bis(trifluoromethylsulfonyl)butan-2-yl (4-hydroxyphenyl) carbonate?
The IUPAC name of 4,4-bis(trifluoromethylsulfonyl)butan-2-yl (4-hydroxyphenyl) carbonate (CID 58195747) is 4,4-bis(trifluoromethylsulfonyl)butan-2-yl (4-hydroxyphenyl) carbonate.
What is the SMILES notation for 4,4-bis(trifluoromethylsulfonyl)butan-2-yl (4-hydroxyphenyl) carbonate?
The canonical SMILES for 4,4-bis(trifluoromethylsulfonyl)butan-2-yl (4-hydroxyphenyl) carbonate is CC(C[C-](S(=O)(=O)C(F)(F)F)S(=O)(=O)C(F)(F)F)OC(=O)Oc1ccc(O)cc1.
What is the InChIKey of 4,4-bis(trifluoromethylsulfonyl)butan-2-yl (4-hydroxyphenyl) carbonate?
The InChIKey is OOBNFTWVZCRWCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11F6O8S2/c1-7(26-11(21)27-9-4-2-8(20)3-5-9)6-10(28(22,23)12(14,15)16)29(24,25)13(17,18)19/h2-5,7,20H,6H2,1H3/q-1.
What are the key properties of 4,4-bis(trifluoromethylsulfonyl)butan-2-yl (4-hydroxyphenyl) carbonate?
4,4-bis(trifluoromethylsulfonyl)butan-2-yl (4-hydroxyphenyl) carbonate has a molecular weight of 473.35 g/mol, XLogP of 3.04, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-bis(trifluoromethylsulfonyl)butan-2-yl (4-hydroxyphenyl) carbonate is sourced from PubChem (CID 58195747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).