[3,7-ditert-butyl-5-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)dibenzothiophen-5-yl] trifluoromethanesulfonate

C25H24F12O3S2 — CID 135083141

IUPAC[3,7-ditert-butyl-5-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)dibenzothiophen-5-yl] trifluoromethanesulfonate
SMILESCC(C)(C)c1ccc2c(c1)S(OS(=O)(=O)C(F)(F)F)(C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)c1cc(C(C)(C)C)ccc1-2
InChIInChI=1S/C25H24F12O3S2/c1-19(2,3)13-7-9-15-16-10-8-14(20(4,5)6)12-18(16)41(17(15)11-13,40-42(38,39)25(35,36)37)24(33,34)22(28,29)21(26,27)23(30,31)32/h7-12H,1-6H3
InChIKeyUJALXWOXJRKVOZ-UHFFFAOYSA-N
MW664.57 g/mol
LogP9.69
Rot. Bonds5

About [3,7-ditert-butyl-5-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)dibenzothiophen-5-yl] trifluoromethanesulfonate

[3,7-ditert-butyl-5-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)dibenzothiophen-5-yl] trifluoromethanesulfonate (PubChem CID 135083141) has the molecular formula C25H24F12O3S2 and a molecular weight of 664.57 g/mol. Its IUPAC name is [3,7-ditert-butyl-5-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)dibenzothiophen-5-yl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[3,7-ditert-butyl-5-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)dibenzothiophen-5-yl] trifluoromethanesulfonate
PubChem CID135083141
Molecular FormulaC25H24F12O3S2
Molecular Weight664.57 g/mol
Exact Mass664.10
IUPAC Name[3,7-ditert-butyl-5-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)dibenzothiophen-5-yl] trifluoromethanesulfonate
SMILESCC(C)(C)c1ccc2c(c1)S(OS(=O)(=O)C(F)(F)F)(C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)c1cc(C(C)(C)C)ccc1-2
InChIInChI=1S/C25H24F12O3S2/c1-19(2,3)13-7-9-15-16-10-8-14(20(4,5)6)12-18(16)41(17(15)11-13,40-42(38,39)25(35,36)37)24(33,34)22(28,29)21(26,27)23(30,31)32/h7-12H,1-6H3
InChIKeyUJALXWOXJRKVOZ-UHFFFAOYSA-N
XLogP9.69
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500664.57
LogP ≤ 59.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze [3,7-ditert-butyl-5-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)dibenzothiophen-5-yl] trifluoromethanesulfonate 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 [3,7-ditert-butyl-5-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)dibenzothiophen-5-yl] trifluoromethanesulfonate?
The IUPAC name of [3,7-ditert-butyl-5-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)dibenzothiophen-5-yl] trifluoromethanesulfonate (CID 135083141) is [3,7-ditert-butyl-5-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)dibenzothiophen-5-yl] trifluoromethanesulfonate.
What is the SMILES notation for [3,7-ditert-butyl-5-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)dibenzothiophen-5-yl] trifluoromethanesulfonate?
The canonical SMILES for [3,7-ditert-butyl-5-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)dibenzothiophen-5-yl] trifluoromethanesulfonate is CC(C)(C)c1ccc2c(c1)S(OS(=O)(=O)C(F)(F)F)(C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)c1cc(C(C)(C)C)ccc1-2.
What is the InChIKey of [3,7-ditert-butyl-5-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)dibenzothiophen-5-yl] trifluoromethanesulfonate?
The InChIKey is UJALXWOXJRKVOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24F12O3S2/c1-19(2,3)13-7-9-15-16-10-8-14(20(4,5)6)12-18(16)41(17(15)11-13,40-42(38,39)25(35,36)37)24(33,34)22(28,29)21(26,27)23(30,31)32/h7-12H,1-6H3.
What are the key properties of [3,7-ditert-butyl-5-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)dibenzothiophen-5-yl] trifluoromethanesulfonate?
[3,7-ditert-butyl-5-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)dibenzothiophen-5-yl] trifluoromethanesulfonate has a molecular weight of 664.57 g/mol, XLogP of 9.69, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3,7-ditert-butyl-5-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)dibenzothiophen-5-yl] trifluoromethanesulfonate is sourced from PubChem (CID 135083141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).