[tris(4-fluorophenyl)-λ4-sulfanyl] (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate

C28H27F3O4S2 — CID 140542685

IUPAC[tris(4-fluorophenyl)-λ4-sulfanyl] (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate
SMILESCC1(C)C2CCC1(CS(=O)(=O)OS(c1ccc(F)cc1)(c1ccc(F)cc1)c1ccc(F)cc1)C(=O)C2
InChIInChI=1S/C28H27F3O4S2/c1-27(2)19-15-16-28(27,26(32)17-19)18-36(33,34)35-37(23-9-3-20(29)4-10-23,24-11-5-21(30)6-12-24)25-13-7-22(31)8-14-25/h3-14,19H,15-18H2,1-2H3
InChIKeyAKQVGHNMORBMMU-UHFFFAOYSA-N
MW548.65 g/mol
LogP7.04
Rot. Bonds7

About [tris(4-fluorophenyl)-λ4-sulfanyl] (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate

[tris(4-fluorophenyl)-λ4-sulfanyl] (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate (PubChem CID 140542685) has the molecular formula C28H27F3O4S2 and a molecular weight of 548.65 g/mol. Its IUPAC name is [tris(4-fluorophenyl)-λ4-sulfanyl] (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate.

Molecular Properties

Compound Name[tris(4-fluorophenyl)-λ4-sulfanyl] (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate
PubChem CID140542685
Molecular FormulaC28H27F3O4S2
Molecular Weight548.65 g/mol
Exact Mass548.13
IUPAC Name[tris(4-fluorophenyl)-λ4-sulfanyl] (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate
SMILESCC1(C)C2CCC1(CS(=O)(=O)OS(c1ccc(F)cc1)(c1ccc(F)cc1)c1ccc(F)cc1)C(=O)C2
InChIInChI=1S/C28H27F3O4S2/c1-27(2)19-15-16-28(27,26(32)17-19)18-36(33,34)35-37(23-9-3-20(29)4-10-23,24-11-5-21(30)6-12-24)25-13-7-22(31)8-14-25/h3-14,19H,15-18H2,1-2H3
InChIKeyAKQVGHNMORBMMU-UHFFFAOYSA-N
XLogP7.04
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.65
LogP ≤ 57.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze [tris(4-fluorophenyl)-λ4-sulfanyl] (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate 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 [tris(4-fluorophenyl)-λ4-sulfanyl] (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate?
The IUPAC name of [tris(4-fluorophenyl)-λ4-sulfanyl] (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate (CID 140542685) is [tris(4-fluorophenyl)-λ4-sulfanyl] (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate.
What is the SMILES notation for [tris(4-fluorophenyl)-λ4-sulfanyl] (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate?
The canonical SMILES for [tris(4-fluorophenyl)-λ4-sulfanyl] (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate is CC1(C)C2CCC1(CS(=O)(=O)OS(c1ccc(F)cc1)(c1ccc(F)cc1)c1ccc(F)cc1)C(=O)C2.
What is the InChIKey of [tris(4-fluorophenyl)-λ4-sulfanyl] (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate?
The InChIKey is AKQVGHNMORBMMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27F3O4S2/c1-27(2)19-15-16-28(27,26(32)17-19)18-36(33,34)35-37(23-9-3-20(29)4-10-23,24-11-5-21(30)6-12-24)25-13-7-22(31)8-14-25/h3-14,19H,15-18H2,1-2H3.
What are the key properties of [tris(4-fluorophenyl)-λ4-sulfanyl] (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate?
[tris(4-fluorophenyl)-λ4-sulfanyl] (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate has a molecular weight of 548.65 g/mol, XLogP of 7.04, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [tris(4-fluorophenyl)-λ4-sulfanyl] (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate is sourced from PubChem (CID 140542685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).