[5-[1,1,2,2-tetrafluoro-2-(triphenyl-λ4-sulfanyl)oxysulfonylethyl]-2-bicyclo[2.2.1]heptanyl] hexane-1-sulfonate

C33H38F4O6S3 — CID 87402374

IUPAC[5-[1,1,2,2-tetrafluoro-2-(triphenyl-λ4-sulfanyl)oxysulfonylethyl]-2-bicyclo[2.2.1]heptanyl] hexane-1-sulfonate
SMILESCCCCCCS(=O)(=O)OC1CC2CC1CC2C(F)(F)C(F)(F)S(=O)(=O)OS(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C33H38F4O6S3/c1-2-3-4-14-21-44(38,39)42-31-24-25-22-26(31)23-30(25)32(34,35)33(36,37)46(40,41)43-45(27-15-8-5-9-16-27,28-17-10-6-11-18-28)29-19-12-7-13-20-29/h5-13,15-20,25-26,30-31H,2-4,14,21-24H2,1H3
InChIKeyORWBBTVGKHTWFI-UHFFFAOYSA-N
MW702.85 g/mol
LogP8.80
Rot. Bonds15

About [5-[1,1,2,2-tetrafluoro-2-(triphenyl-λ4-sulfanyl)oxysulfonylethyl]-2-bicyclo[2.2.1]heptanyl] hexane-1-sulfonate

[5-[1,1,2,2-tetrafluoro-2-(triphenyl-λ4-sulfanyl)oxysulfonylethyl]-2-bicyclo[2.2.1]heptanyl] hexane-1-sulfonate (PubChem CID 87402374) has the molecular formula C33H38F4O6S3 and a molecular weight of 702.85 g/mol. Its IUPAC name is [5-[1,1,2,2-tetrafluoro-2-(triphenyl-λ4-sulfanyl)oxysulfonylethyl]-2-bicyclo[2.2.1]heptanyl] hexane-1-sulfonate.

Molecular Properties

Compound Name[5-[1,1,2,2-tetrafluoro-2-(triphenyl-λ4-sulfanyl)oxysulfonylethyl]-2-bicyclo[2.2.1]heptanyl] hexane-1-sulfonate
PubChem CID87402374
Molecular FormulaC33H38F4O6S3
Molecular Weight702.85 g/mol
Exact Mass702.18
IUPAC Name[5-[1,1,2,2-tetrafluoro-2-(triphenyl-λ4-sulfanyl)oxysulfonylethyl]-2-bicyclo[2.2.1]heptanyl] hexane-1-sulfonate
SMILESCCCCCCS(=O)(=O)OC1CC2CC1CC2C(F)(F)C(F)(F)S(=O)(=O)OS(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C33H38F4O6S3/c1-2-3-4-14-21-44(38,39)42-31-24-25-22-26(31)23-30(25)32(34,35)33(36,37)46(40,41)43-45(27-15-8-5-9-16-27,28-17-10-6-11-18-28)29-19-12-7-13-20-29/h5-13,15-20,25-26,30-31H,2-4,14,21-24H2,1H3
InChIKeyORWBBTVGKHTWFI-UHFFFAOYSA-N
XLogP8.80
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500702.85
LogP ≤ 58.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze [5-[1,1,2,2-tetrafluoro-2-(triphenyl-λ4-sulfanyl)oxysulfonylethyl]-2-bicyclo[2.2.1]heptanyl] hexane-1-sulfonate 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 [5-[1,1,2,2-tetrafluoro-2-(triphenyl-λ4-sulfanyl)oxysulfonylethyl]-2-bicyclo[2.2.1]heptanyl] hexane-1-sulfonate?
The IUPAC name of [5-[1,1,2,2-tetrafluoro-2-(triphenyl-λ4-sulfanyl)oxysulfonylethyl]-2-bicyclo[2.2.1]heptanyl] hexane-1-sulfonate (CID 87402374) is [5-[1,1,2,2-tetrafluoro-2-(triphenyl-λ4-sulfanyl)oxysulfonylethyl]-2-bicyclo[2.2.1]heptanyl] hexane-1-sulfonate.
What is the SMILES notation for [5-[1,1,2,2-tetrafluoro-2-(triphenyl-λ4-sulfanyl)oxysulfonylethyl]-2-bicyclo[2.2.1]heptanyl] hexane-1-sulfonate?
The canonical SMILES for [5-[1,1,2,2-tetrafluoro-2-(triphenyl-λ4-sulfanyl)oxysulfonylethyl]-2-bicyclo[2.2.1]heptanyl] hexane-1-sulfonate is CCCCCCS(=O)(=O)OC1CC2CC1CC2C(F)(F)C(F)(F)S(=O)(=O)OS(c1ccccc1)(c1ccccc1)c1ccccc1.
What is the InChIKey of [5-[1,1,2,2-tetrafluoro-2-(triphenyl-λ4-sulfanyl)oxysulfonylethyl]-2-bicyclo[2.2.1]heptanyl] hexane-1-sulfonate?
The InChIKey is ORWBBTVGKHTWFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H38F4O6S3/c1-2-3-4-14-21-44(38,39)42-31-24-25-22-26(31)23-30(25)32(34,35)33(36,37)46(40,41)43-45(27-15-8-5-9-16-27,28-17-10-6-11-18-28)29-19-12-7-13-20-29/h5-13,15-20,25-26,30-31H,2-4,14,21-24H2,1H3.
What are the key properties of [5-[1,1,2,2-tetrafluoro-2-(triphenyl-λ4-sulfanyl)oxysulfonylethyl]-2-bicyclo[2.2.1]heptanyl] hexane-1-sulfonate?
[5-[1,1,2,2-tetrafluoro-2-(triphenyl-λ4-sulfanyl)oxysulfonylethyl]-2-bicyclo[2.2.1]heptanyl] hexane-1-sulfonate has a molecular weight of 702.85 g/mol, XLogP of 8.80, 15 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[1,1,2,2-tetrafluoro-2-(triphenyl-λ4-sulfanyl)oxysulfonylethyl]-2-bicyclo[2.2.1]heptanyl] hexane-1-sulfonate is sourced from PubChem (CID 87402374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).