[2-[dihydroxy-oxo-(triphenyl-λ4-sulfanyl)-λ6-sulfanyl]-2,2-difluoroethyl] 6-(2-methylprop-2-enoyloxy)bicyclo[2.2.1]heptane-2-carboxylate

C32H34F2O7S2 — CID 123979958

IUPAC[2-[dihydroxy-oxo-(triphenyl-λ4-sulfanyl)-λ6-sulfanyl]-2,2-difluoroethyl] 6-(2-methylprop-2-enoyloxy)bicyclo[2.2.1]heptane-2-carboxylate
SMILESC=C(C)C(=O)OC1CC2CC(C(=O)OCC(F)(F)S(=O)(O)(O)S(c3ccccc3)(c3ccccc3)c3ccccc3)C1C2
InChIInChI=1S/C32H34F2O7S2/c1-22(2)30(35)41-29-20-23-18-27(29)28(19-23)31(36)40-21-32(33,34)43(37,38,39)42(24-12-6-3-7-13-24,25-14-8-4-9-15-25)26-16-10-5-11-17-26/h3-17,23,27-29H,1,18-21H2,2H3,(H2,37,38,39)
InChIKeyLCYFNWWUUMCBBT-UHFFFAOYSA-N
MW632.75 g/mol
LogP7.32
Rot. Bonds10

About [2-[dihydroxy-oxo-(triphenyl-λ4-sulfanyl)-λ6-sulfanyl]-2,2-difluoroethyl] 6-(2-methylprop-2-enoyloxy)bicyclo[2.2.1]heptane-2-carboxylate

[2-[dihydroxy-oxo-(triphenyl-λ4-sulfanyl)-λ6-sulfanyl]-2,2-difluoroethyl] 6-(2-methylprop-2-enoyloxy)bicyclo[2.2.1]heptane-2-carboxylate (PubChem CID 123979958) has the molecular formula C32H34F2O7S2 and a molecular weight of 632.75 g/mol. Its IUPAC name is [2-[dihydroxy-oxo-(triphenyl-λ4-sulfanyl)-λ6-sulfanyl]-2,2-difluoroethyl] 6-(2-methylprop-2-enoyloxy)bicyclo[2.2.1]heptane-2-carboxylate.

Molecular Properties

Compound Name[2-[dihydroxy-oxo-(triphenyl-λ4-sulfanyl)-λ6-sulfanyl]-2,2-difluoroethyl] 6-(2-methylprop-2-enoyloxy)bicyclo[2.2.1]heptane-2-carboxylate
PubChem CID123979958
Molecular FormulaC32H34F2O7S2
Molecular Weight632.75 g/mol
Exact Mass632.17
IUPAC Name[2-[dihydroxy-oxo-(triphenyl-λ4-sulfanyl)-λ6-sulfanyl]-2,2-difluoroethyl] 6-(2-methylprop-2-enoyloxy)bicyclo[2.2.1]heptane-2-carboxylate
SMILESC=C(C)C(=O)OC1CC2CC(C(=O)OCC(F)(F)S(=O)(O)(O)S(c3ccccc3)(c3ccccc3)c3ccccc3)C1C2
InChIInChI=1S/C32H34F2O7S2/c1-22(2)30(35)41-29-20-23-18-27(29)28(19-23)31(36)40-21-32(33,34)43(37,38,39)42(24-12-6-3-7-13-24,25-14-8-4-9-15-25)26-16-10-5-11-17-26/h3-17,23,27-29H,1,18-21H2,2H3,(H2,37,38,39)
InChIKeyLCYFNWWUUMCBBT-UHFFFAOYSA-N
XLogP7.32
TPSA110.13 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500632.75
LogP ≤ 57.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-[dihydroxy-oxo-(triphenyl-λ4-sulfanyl)-λ6-sulfanyl]-2,2-difluoroethyl] 6-(2-methylprop-2-enoyloxy)bicyclo[2.2.1]heptane-2-carboxylate?
The IUPAC name of [2-[dihydroxy-oxo-(triphenyl-λ4-sulfanyl)-λ6-sulfanyl]-2,2-difluoroethyl] 6-(2-methylprop-2-enoyloxy)bicyclo[2.2.1]heptane-2-carboxylate (CID 123979958) is [2-[dihydroxy-oxo-(triphenyl-λ4-sulfanyl)-λ6-sulfanyl]-2,2-difluoroethyl] 6-(2-methylprop-2-enoyloxy)bicyclo[2.2.1]heptane-2-carboxylate.
What is the SMILES notation for [2-[dihydroxy-oxo-(triphenyl-λ4-sulfanyl)-λ6-sulfanyl]-2,2-difluoroethyl] 6-(2-methylprop-2-enoyloxy)bicyclo[2.2.1]heptane-2-carboxylate?
The canonical SMILES for [2-[dihydroxy-oxo-(triphenyl-λ4-sulfanyl)-λ6-sulfanyl]-2,2-difluoroethyl] 6-(2-methylprop-2-enoyloxy)bicyclo[2.2.1]heptane-2-carboxylate is C=C(C)C(=O)OC1CC2CC(C(=O)OCC(F)(F)S(=O)(O)(O)S(c3ccccc3)(c3ccccc3)c3ccccc3)C1C2.
What is the InChIKey of [2-[dihydroxy-oxo-(triphenyl-λ4-sulfanyl)-λ6-sulfanyl]-2,2-difluoroethyl] 6-(2-methylprop-2-enoyloxy)bicyclo[2.2.1]heptane-2-carboxylate?
The InChIKey is LCYFNWWUUMCBBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H34F2O7S2/c1-22(2)30(35)41-29-20-23-18-27(29)28(19-23)31(36)40-21-32(33,34)43(37,38,39)42(24-12-6-3-7-13-24,25-14-8-4-9-15-25)26-16-10-5-11-17-26/h3-17,23,27-29H,1,18-21H2,2H3,(H2,37,38,39).
What are the key properties of [2-[dihydroxy-oxo-(triphenyl-λ4-sulfanyl)-λ6-sulfanyl]-2,2-difluoroethyl] 6-(2-methylprop-2-enoyloxy)bicyclo[2.2.1]heptane-2-carboxylate?
[2-[dihydroxy-oxo-(triphenyl-λ4-sulfanyl)-λ6-sulfanyl]-2,2-difluoroethyl] 6-(2-methylprop-2-enoyloxy)bicyclo[2.2.1]heptane-2-carboxylate has a molecular weight of 632.75 g/mol, XLogP of 7.32, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[dihydroxy-oxo-(triphenyl-λ4-sulfanyl)-λ6-sulfanyl]-2,2-difluoroethyl] 6-(2-methylprop-2-enoyloxy)bicyclo[2.2.1]heptane-2-carboxylate is sourced from PubChem (CID 123979958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).