3-O-(2,2-difluoropropyl) 2-O-methyl 5,6-dimethylbicyclo[2.2.1]heptane-2,3-dicarboxylate;triphenylsulfanium

C33H37F2O4S+ — CID 161243880

IUPAC3-O-(2,2-difluoropropyl) 2-O-methyl 5,6-dimethylbicyclo[2.2.1]heptane-2,3-dicarboxylate;triphenylsulfanium
SMILESCOC(=O)C1C2CC(C(C)C2C)C1C(=O)OCC(C)(F)F.c1ccc([S+](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C18H15S.C15H22F2O4/c1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-7-8(2)10-5-9(7)11(13(18)20-4)12(10)14(19)21-6-15(3,16)17/h1-15H;7-12H,5-6H2,1-4H3/q+1;
InChIKeyVAJHAVOFNUFKOP-UHFFFAOYSA-N
MW567.72 g/mol
LogP7.29
Rot. Bonds7

About 3-O-(2,2-difluoropropyl) 2-O-methyl 5,6-dimethylbicyclo[2.2.1]heptane-2,3-dicarboxylate;triphenylsulfanium

3-O-(2,2-difluoropropyl) 2-O-methyl 5,6-dimethylbicyclo[2.2.1]heptane-2,3-dicarboxylate;triphenylsulfanium (PubChem CID 161243880) has the molecular formula C33H37F2O4S+ and a molecular weight of 567.72 g/mol. Its IUPAC name is 3-O-(2,2-difluoropropyl) 2-O-methyl 5,6-dimethylbicyclo[2.2.1]heptane-2,3-dicarboxylate;triphenylsulfanium.

Molecular Properties

Compound Name3-O-(2,2-difluoropropyl) 2-O-methyl 5,6-dimethylbicyclo[2.2.1]heptane-2,3-dicarboxylate;triphenylsulfanium
PubChem CID161243880
Molecular FormulaC33H37F2O4S+
Molecular Weight567.72 g/mol
Exact Mass567.24
IUPAC Name3-O-(2,2-difluoropropyl) 2-O-methyl 5,6-dimethylbicyclo[2.2.1]heptane-2,3-dicarboxylate;triphenylsulfanium
SMILESCOC(=O)C1C2CC(C(C)C2C)C1C(=O)OCC(C)(F)F.c1ccc([S+](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C18H15S.C15H22F2O4/c1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-7-8(2)10-5-9(7)11(13(18)20-4)12(10)14(19)21-6-15(3,16)17/h1-15H;7-12H,5-6H2,1-4H3/q+1;
InChIKeyVAJHAVOFNUFKOP-UHFFFAOYSA-N
XLogP7.29
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500567.72
LogP ≤ 57.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-O-(2,2-difluoropropyl) 2-O-methyl 5,6-dimethylbicyclo[2.2.1]heptane-2,3-dicarboxylate;triphenylsulfanium?
The IUPAC name of 3-O-(2,2-difluoropropyl) 2-O-methyl 5,6-dimethylbicyclo[2.2.1]heptane-2,3-dicarboxylate;triphenylsulfanium (CID 161243880) is 3-O-(2,2-difluoropropyl) 2-O-methyl 5,6-dimethylbicyclo[2.2.1]heptane-2,3-dicarboxylate;triphenylsulfanium.
What is the SMILES notation for 3-O-(2,2-difluoropropyl) 2-O-methyl 5,6-dimethylbicyclo[2.2.1]heptane-2,3-dicarboxylate;triphenylsulfanium?
The canonical SMILES for 3-O-(2,2-difluoropropyl) 2-O-methyl 5,6-dimethylbicyclo[2.2.1]heptane-2,3-dicarboxylate;triphenylsulfanium is COC(=O)C1C2CC(C(C)C2C)C1C(=O)OCC(C)(F)F.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of 3-O-(2,2-difluoropropyl) 2-O-methyl 5,6-dimethylbicyclo[2.2.1]heptane-2,3-dicarboxylate;triphenylsulfanium?
The InChIKey is VAJHAVOFNUFKOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15S.C15H22F2O4/c1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-7-8(2)10-5-9(7)11(13(18)20-4)12(10)14(19)21-6-15(3,16)17/h1-15H;7-12H,5-6H2,1-4H3/q+1;.
What are the key properties of 3-O-(2,2-difluoropropyl) 2-O-methyl 5,6-dimethylbicyclo[2.2.1]heptane-2,3-dicarboxylate;triphenylsulfanium?
3-O-(2,2-difluoropropyl) 2-O-methyl 5,6-dimethylbicyclo[2.2.1]heptane-2,3-dicarboxylate;triphenylsulfanium has a molecular weight of 567.72 g/mol, XLogP of 7.29, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-O-(2,2-difluoropropyl) 2-O-methyl 5,6-dimethylbicyclo[2.2.1]heptane-2,3-dicarboxylate;triphenylsulfanium is sourced from PubChem (CID 161243880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).