[5-(chloromethyl)-2-bicyclo[2.2.1]heptanyl] 3,3,3-trifluoro-2-(trifluoromethyl)-2-(triphenyl-λ4-sulfanyl)oxysulfonylpropanoate

C30H27ClF6O5S2 — CID 87123857

IUPAC[5-(chloromethyl)-2-bicyclo[2.2.1]heptanyl] 3,3,3-trifluoro-2-(trifluoromethyl)-2-(triphenyl-λ4-sulfanyl)oxysulfonylpropanoate
SMILESO=C(OC1CC2CC1CC2CCl)C(C(F)(F)F)(C(F)(F)F)S(=O)(=O)OS(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C30H27ClF6O5S2/c31-19-22-17-21-16-20(22)18-26(21)41-27(38)28(29(32,33)34,30(35,36)37)44(39,40)42-43(23-10-4-1-5-11-23,24-12-6-2-7-13-24)25-14-8-3-9-15-25/h1-15,20-22,26H,16-19H2
InChIKeyQSSZPPHIPZJFPJ-UHFFFAOYSA-N
MW681.12 g/mol
LogP8.29
Rot. Bonds9

About [5-(chloromethyl)-2-bicyclo[2.2.1]heptanyl] 3,3,3-trifluoro-2-(trifluoromethyl)-2-(triphenyl-λ4-sulfanyl)oxysulfonylpropanoate

[5-(chloromethyl)-2-bicyclo[2.2.1]heptanyl] 3,3,3-trifluoro-2-(trifluoromethyl)-2-(triphenyl-λ4-sulfanyl)oxysulfonylpropanoate (PubChem CID 87123857) has the molecular formula C30H27ClF6O5S2 and a molecular weight of 681.12 g/mol. Its IUPAC name is [5-(chloromethyl)-2-bicyclo[2.2.1]heptanyl] 3,3,3-trifluoro-2-(trifluoromethyl)-2-(triphenyl-λ4-sulfanyl)oxysulfonylpropanoate.

Molecular Properties

Compound Name[5-(chloromethyl)-2-bicyclo[2.2.1]heptanyl] 3,3,3-trifluoro-2-(trifluoromethyl)-2-(triphenyl-λ4-sulfanyl)oxysulfonylpropanoate
PubChem CID87123857
Molecular FormulaC30H27ClF6O5S2
Molecular Weight681.12 g/mol
Exact Mass680.09
IUPAC Name[5-(chloromethyl)-2-bicyclo[2.2.1]heptanyl] 3,3,3-trifluoro-2-(trifluoromethyl)-2-(triphenyl-λ4-sulfanyl)oxysulfonylpropanoate
SMILESO=C(OC1CC2CC1CC2CCl)C(C(F)(F)F)(C(F)(F)F)S(=O)(=O)OS(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C30H27ClF6O5S2/c31-19-22-17-21-16-20(22)18-26(21)41-27(38)28(29(32,33)34,30(35,36)37)44(39,40)42-43(23-10-4-1-5-11-23,24-12-6-2-7-13-24)25-14-8-3-9-15-25/h1-15,20-22,26H,16-19H2
InChIKeyQSSZPPHIPZJFPJ-UHFFFAOYSA-N
XLogP8.29
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500681.12
LogP ≤ 58.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [5-(chloromethyl)-2-bicyclo[2.2.1]heptanyl] 3,3,3-trifluoro-2-(trifluoromethyl)-2-(triphenyl-λ4-sulfanyl)oxysulfonylpropanoate 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-(chloromethyl)-2-bicyclo[2.2.1]heptanyl] 3,3,3-trifluoro-2-(trifluoromethyl)-2-(triphenyl-λ4-sulfanyl)oxysulfonylpropanoate?
The IUPAC name of [5-(chloromethyl)-2-bicyclo[2.2.1]heptanyl] 3,3,3-trifluoro-2-(trifluoromethyl)-2-(triphenyl-λ4-sulfanyl)oxysulfonylpropanoate (CID 87123857) is [5-(chloromethyl)-2-bicyclo[2.2.1]heptanyl] 3,3,3-trifluoro-2-(trifluoromethyl)-2-(triphenyl-λ4-sulfanyl)oxysulfonylpropanoate.
What is the SMILES notation for [5-(chloromethyl)-2-bicyclo[2.2.1]heptanyl] 3,3,3-trifluoro-2-(trifluoromethyl)-2-(triphenyl-λ4-sulfanyl)oxysulfonylpropanoate?
The canonical SMILES for [5-(chloromethyl)-2-bicyclo[2.2.1]heptanyl] 3,3,3-trifluoro-2-(trifluoromethyl)-2-(triphenyl-λ4-sulfanyl)oxysulfonylpropanoate is O=C(OC1CC2CC1CC2CCl)C(C(F)(F)F)(C(F)(F)F)S(=O)(=O)OS(c1ccccc1)(c1ccccc1)c1ccccc1.
What is the InChIKey of [5-(chloromethyl)-2-bicyclo[2.2.1]heptanyl] 3,3,3-trifluoro-2-(trifluoromethyl)-2-(triphenyl-λ4-sulfanyl)oxysulfonylpropanoate?
The InChIKey is QSSZPPHIPZJFPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H27ClF6O5S2/c31-19-22-17-21-16-20(22)18-26(21)41-27(38)28(29(32,33)34,30(35,36)37)44(39,40)42-43(23-10-4-1-5-11-23,24-12-6-2-7-13-24)25-14-8-3-9-15-25/h1-15,20-22,26H,16-19H2.
What are the key properties of [5-(chloromethyl)-2-bicyclo[2.2.1]heptanyl] 3,3,3-trifluoro-2-(trifluoromethyl)-2-(triphenyl-λ4-sulfanyl)oxysulfonylpropanoate?
[5-(chloromethyl)-2-bicyclo[2.2.1]heptanyl] 3,3,3-trifluoro-2-(trifluoromethyl)-2-(triphenyl-λ4-sulfanyl)oxysulfonylpropanoate has a molecular weight of 681.12 g/mol, XLogP of 8.29, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(chloromethyl)-2-bicyclo[2.2.1]heptanyl] 3,3,3-trifluoro-2-(trifluoromethyl)-2-(triphenyl-λ4-sulfanyl)oxysulfonylpropanoate is sourced from PubChem (CID 87123857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).