3-hydroxypropyl 2-(2,2-difluoropropanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate;triphenylsulfanium

C33H33F2O7S+ — CID 159373701

IUPAC3-hydroxypropyl 2-(2,2-difluoropropanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate;triphenylsulfanium
SMILESCC(F)(F)C(=O)OC1C2CC3C1OC(=O)C3C2C(=O)OCCCO.c1ccc([S+](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C18H15S.C15H18F2O7/c1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-15(16,17)14(21)24-11-6-5-7-9(13(20)23-10(7)11)8(6)12(19)22-4-2-3-18/h1-15H;6-11,18H,2-5H2,1H3/q+1;
InChIKeyLKAYYAQWHRMDAR-UHFFFAOYSA-N
MW611.68 g/mol
LogP5.07
Rot. Bonds9

About 3-hydroxypropyl 2-(2,2-difluoropropanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate;triphenylsulfanium

3-hydroxypropyl 2-(2,2-difluoropropanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate;triphenylsulfanium (PubChem CID 159373701) has the molecular formula C33H33F2O7S+ and a molecular weight of 611.68 g/mol. Its IUPAC name is 3-hydroxypropyl 2-(2,2-difluoropropanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate;triphenylsulfanium.

Molecular Properties

Compound Name3-hydroxypropyl 2-(2,2-difluoropropanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate;triphenylsulfanium
PubChem CID159373701
Molecular FormulaC33H33F2O7S+
Molecular Weight611.68 g/mol
Exact Mass611.19
IUPAC Name3-hydroxypropyl 2-(2,2-difluoropropanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate;triphenylsulfanium
SMILESCC(F)(F)C(=O)OC1C2CC3C1OC(=O)C3C2C(=O)OCCCO.c1ccc([S+](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C18H15S.C15H18F2O7/c1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-15(16,17)14(21)24-11-6-5-7-9(13(20)23-10(7)11)8(6)12(19)22-4-2-3-18/h1-15H;6-11,18H,2-5H2,1H3/q+1;
InChIKeyLKAYYAQWHRMDAR-UHFFFAOYSA-N
XLogP5.07
TPSA99.13 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500611.68
LogP ≤ 55.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-hydroxypropyl 2-(2,2-difluoropropanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate;triphenylsulfanium?
The IUPAC name of 3-hydroxypropyl 2-(2,2-difluoropropanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate;triphenylsulfanium (CID 159373701) is 3-hydroxypropyl 2-(2,2-difluoropropanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate;triphenylsulfanium.
What is the SMILES notation for 3-hydroxypropyl 2-(2,2-difluoropropanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate;triphenylsulfanium?
The canonical SMILES for 3-hydroxypropyl 2-(2,2-difluoropropanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate;triphenylsulfanium is CC(F)(F)C(=O)OC1C2CC3C1OC(=O)C3C2C(=O)OCCCO.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of 3-hydroxypropyl 2-(2,2-difluoropropanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate;triphenylsulfanium?
The InChIKey is LKAYYAQWHRMDAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15S.C15H18F2O7/c1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-15(16,17)14(21)24-11-6-5-7-9(13(20)23-10(7)11)8(6)12(19)22-4-2-3-18/h1-15H;6-11,18H,2-5H2,1H3/q+1;.
What are the key properties of 3-hydroxypropyl 2-(2,2-difluoropropanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate;triphenylsulfanium?
3-hydroxypropyl 2-(2,2-difluoropropanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate;triphenylsulfanium has a molecular weight of 611.68 g/mol, XLogP of 5.07, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxypropyl 2-(2,2-difluoropropanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate;triphenylsulfanium is sourced from PubChem (CID 159373701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).