(triphenyl-λ4-sulfanyl) 1,1,2,2-tetrafluoro-2-[5-[(2-methylpropan-2-yl)oxycarbonyloxy]-2-bicyclo[2.2.1]heptanyl]ethanesulfonate

C32H34F4O6S2 — CID 87402231

IUPAC(triphenyl-λ4-sulfanyl) 1,1,2,2-tetrafluoro-2-[5-[(2-methylpropan-2-yl)oxycarbonyloxy]-2-bicyclo[2.2.1]heptanyl]ethanesulfonate
SMILESCC(C)(C)OC(=O)OC1CC2CC1CC2C(F)(F)C(F)(F)S(=O)(=O)OS(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C32H34F4O6S2/c1-30(2,3)41-29(37)40-28-21-22-19-23(28)20-27(22)31(33,34)32(35,36)44(38,39)42-43(24-13-7-4-8-14-24,25-15-9-5-10-16-25)26-17-11-6-12-18-26/h4-18,22-23,27-28H,19-21H2,1-3H3
InChIKeyNQLLHRYVBPQICN-UHFFFAOYSA-N
MW654.74 g/mol
LogP8.82
Rot. Bonds9

About (triphenyl-λ4-sulfanyl) 1,1,2,2-tetrafluoro-2-[5-[(2-methylpropan-2-yl)oxycarbonyloxy]-2-bicyclo[2.2.1]heptanyl]ethanesulfonate

(triphenyl-λ4-sulfanyl) 1,1,2,2-tetrafluoro-2-[5-[(2-methylpropan-2-yl)oxycarbonyloxy]-2-bicyclo[2.2.1]heptanyl]ethanesulfonate (PubChem CID 87402231) has the molecular formula C32H34F4O6S2 and a molecular weight of 654.74 g/mol. Its IUPAC name is (triphenyl-λ4-sulfanyl) 1,1,2,2-tetrafluoro-2-[5-[(2-methylpropan-2-yl)oxycarbonyloxy]-2-bicyclo[2.2.1]heptanyl]ethanesulfonate.

Molecular Properties

Compound Name(triphenyl-λ4-sulfanyl) 1,1,2,2-tetrafluoro-2-[5-[(2-methylpropan-2-yl)oxycarbonyloxy]-2-bicyclo[2.2.1]heptanyl]ethanesulfonate
PubChem CID87402231
Molecular FormulaC32H34F4O6S2
Molecular Weight654.74 g/mol
Exact Mass654.17
IUPAC Name(triphenyl-λ4-sulfanyl) 1,1,2,2-tetrafluoro-2-[5-[(2-methylpropan-2-yl)oxycarbonyloxy]-2-bicyclo[2.2.1]heptanyl]ethanesulfonate
SMILESCC(C)(C)OC(=O)OC1CC2CC1CC2C(F)(F)C(F)(F)S(=O)(=O)OS(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C32H34F4O6S2/c1-30(2,3)41-29(37)40-28-21-22-19-23(28)20-27(22)31(33,34)32(35,36)44(38,39)42-43(24-13-7-4-8-14-24,25-15-9-5-10-16-25)26-17-11-6-12-18-26/h4-18,22-23,27-28H,19-21H2,1-3H3
InChIKeyNQLLHRYVBPQICN-UHFFFAOYSA-N
XLogP8.82
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500654.74
LogP ≤ 58.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (triphenyl-λ4-sulfanyl) 1,1,2,2-tetrafluoro-2-[5-[(2-methylpropan-2-yl)oxycarbonyloxy]-2-bicyclo[2.2.1]heptanyl]ethanesulfonate 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 (triphenyl-λ4-sulfanyl) 1,1,2,2-tetrafluoro-2-[5-[(2-methylpropan-2-yl)oxycarbonyloxy]-2-bicyclo[2.2.1]heptanyl]ethanesulfonate?
The IUPAC name of (triphenyl-λ4-sulfanyl) 1,1,2,2-tetrafluoro-2-[5-[(2-methylpropan-2-yl)oxycarbonyloxy]-2-bicyclo[2.2.1]heptanyl]ethanesulfonate (CID 87402231) is (triphenyl-λ4-sulfanyl) 1,1,2,2-tetrafluoro-2-[5-[(2-methylpropan-2-yl)oxycarbonyloxy]-2-bicyclo[2.2.1]heptanyl]ethanesulfonate.
What is the SMILES notation for (triphenyl-λ4-sulfanyl) 1,1,2,2-tetrafluoro-2-[5-[(2-methylpropan-2-yl)oxycarbonyloxy]-2-bicyclo[2.2.1]heptanyl]ethanesulfonate?
The canonical SMILES for (triphenyl-λ4-sulfanyl) 1,1,2,2-tetrafluoro-2-[5-[(2-methylpropan-2-yl)oxycarbonyloxy]-2-bicyclo[2.2.1]heptanyl]ethanesulfonate is CC(C)(C)OC(=O)OC1CC2CC1CC2C(F)(F)C(F)(F)S(=O)(=O)OS(c1ccccc1)(c1ccccc1)c1ccccc1.
What is the InChIKey of (triphenyl-λ4-sulfanyl) 1,1,2,2-tetrafluoro-2-[5-[(2-methylpropan-2-yl)oxycarbonyloxy]-2-bicyclo[2.2.1]heptanyl]ethanesulfonate?
The InChIKey is NQLLHRYVBPQICN-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H34F4O6S2/c1-30(2,3)41-29(37)40-28-21-22-19-23(28)20-27(22)31(33,34)32(35,36)44(38,39)42-43(24-13-7-4-8-14-24,25-15-9-5-10-16-25)26-17-11-6-12-18-26/h4-18,22-23,27-28H,19-21H2,1-3H3.
What are the key properties of (triphenyl-λ4-sulfanyl) 1,1,2,2-tetrafluoro-2-[5-[(2-methylpropan-2-yl)oxycarbonyloxy]-2-bicyclo[2.2.1]heptanyl]ethanesulfonate?
(triphenyl-λ4-sulfanyl) 1,1,2,2-tetrafluoro-2-[5-[(2-methylpropan-2-yl)oxycarbonyloxy]-2-bicyclo[2.2.1]heptanyl]ethanesulfonate has a molecular weight of 654.74 g/mol, XLogP of 8.82, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (triphenyl-λ4-sulfanyl) 1,1,2,2-tetrafluoro-2-[5-[(2-methylpropan-2-yl)oxycarbonyloxy]-2-bicyclo[2.2.1]heptanyl]ethanesulfonate is sourced from PubChem (CID 87402231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).