tert-butyl [5-(1,1,1,2,3,3-hexafluoro-3-methylsulfonylpropan-2-yl)-2-bicyclo[2.2.1]heptanyl] carbonate

C16H22F6O5S — CID 126486634

IUPACtert-butyl [5-(1,1,1,2,3,3-hexafluoro-3-methylsulfonylpropan-2-yl)-2-bicyclo[2.2.1]heptanyl] carbonate
SMILESCC(C)(C)OC(=O)OC1CC2CC1CC2C(F)(C(F)(F)F)C(F)(F)S(C)(=O)=O
InChIInChI=1S/C16H22F6O5S/c1-13(2,3)27-12(23)26-11-7-8-5-9(11)6-10(8)14(17,15(18,19)20)16(21,22)28(4,24)25/h8-11H,5-7H2,1-4H3
InChIKeyNOWDTRAVMMJRJR-UHFFFAOYSA-N
MW440.40 g/mol
LogP4.26
Rot. Bonds4

About tert-butyl [5-(1,1,1,2,3,3-hexafluoro-3-methylsulfonylpropan-2-yl)-2-bicyclo[2.2.1]heptanyl] carbonate

tert-butyl [5-(1,1,1,2,3,3-hexafluoro-3-methylsulfonylpropan-2-yl)-2-bicyclo[2.2.1]heptanyl] carbonate (PubChem CID 126486634) has the molecular formula C16H22F6O5S and a molecular weight of 440.40 g/mol. Its IUPAC name is tert-butyl [5-(1,1,1,2,3,3-hexafluoro-3-methylsulfonylpropan-2-yl)-2-bicyclo[2.2.1]heptanyl] carbonate.

Molecular Properties

Compound Nametert-butyl [5-(1,1,1,2,3,3-hexafluoro-3-methylsulfonylpropan-2-yl)-2-bicyclo[2.2.1]heptanyl] carbonate
PubChem CID126486634
Molecular FormulaC16H22F6O5S
Molecular Weight440.40 g/mol
Exact Mass440.11
IUPAC Nametert-butyl [5-(1,1,1,2,3,3-hexafluoro-3-methylsulfonylpropan-2-yl)-2-bicyclo[2.2.1]heptanyl] carbonate
SMILESCC(C)(C)OC(=O)OC1CC2CC1CC2C(F)(C(F)(F)F)C(F)(F)S(C)(=O)=O
InChIInChI=1S/C16H22F6O5S/c1-13(2,3)27-12(23)26-11-7-8-5-9(11)6-10(8)14(17,15(18,19)20)16(21,22)28(4,24)25/h8-11H,5-7H2,1-4H3
InChIKeyNOWDTRAVMMJRJR-UHFFFAOYSA-N
XLogP4.26
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.40
LogP ≤ 54.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze tert-butyl [5-(1,1,1,2,3,3-hexafluoro-3-methylsulfonylpropan-2-yl)-2-bicyclo[2.2.1]heptanyl] carbonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tert-butyl [5-(1,1,1,2,3,3-hexafluoro-3-methylsulfonylpropan-2-yl)-2-bicyclo[2.2.1]heptanyl] carbonate?
The IUPAC name of tert-butyl [5-(1,1,1,2,3,3-hexafluoro-3-methylsulfonylpropan-2-yl)-2-bicyclo[2.2.1]heptanyl] carbonate (CID 126486634) is tert-butyl [5-(1,1,1,2,3,3-hexafluoro-3-methylsulfonylpropan-2-yl)-2-bicyclo[2.2.1]heptanyl] carbonate.
What is the SMILES notation for tert-butyl [5-(1,1,1,2,3,3-hexafluoro-3-methylsulfonylpropan-2-yl)-2-bicyclo[2.2.1]heptanyl] carbonate?
The canonical SMILES for tert-butyl [5-(1,1,1,2,3,3-hexafluoro-3-methylsulfonylpropan-2-yl)-2-bicyclo[2.2.1]heptanyl] carbonate is CC(C)(C)OC(=O)OC1CC2CC1CC2C(F)(C(F)(F)F)C(F)(F)S(C)(=O)=O.
What is the InChIKey of tert-butyl [5-(1,1,1,2,3,3-hexafluoro-3-methylsulfonylpropan-2-yl)-2-bicyclo[2.2.1]heptanyl] carbonate?
The InChIKey is NOWDTRAVMMJRJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22F6O5S/c1-13(2,3)27-12(23)26-11-7-8-5-9(11)6-10(8)14(17,15(18,19)20)16(21,22)28(4,24)25/h8-11H,5-7H2,1-4H3.
What are the key properties of tert-butyl [5-(1,1,1,2,3,3-hexafluoro-3-methylsulfonylpropan-2-yl)-2-bicyclo[2.2.1]heptanyl] carbonate?
tert-butyl [5-(1,1,1,2,3,3-hexafluoro-3-methylsulfonylpropan-2-yl)-2-bicyclo[2.2.1]heptanyl] carbonate has a molecular weight of 440.40 g/mol, XLogP of 4.26, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl [5-(1,1,1,2,3,3-hexafluoro-3-methylsulfonylpropan-2-yl)-2-bicyclo[2.2.1]heptanyl] carbonate is sourced from PubChem (CID 126486634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).