(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-difluoropropanoate;(2-oxooxolan-3-yl) 2,2-difluoropropanoate;bis(triphenylsulfanium)

C54H50F4O8S2+2 — CID 159652210

IUPAC(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-difluoropropanoate;(2-oxooxolan-3-yl) 2,2-difluoropropanoate;bis(triphenylsulfanium)
SMILESCC(F)(F)C(=O)OC1C2CC3C(=O)OC1C3C2.CC(F)(F)C(=O)OC1CCOC1=O.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/2C18H15S.C11H12F2O4.C7H8F2O4/c2*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-11(12,13)10(15)17-7-4-2-5-6(3-4)9(14)16-8(5)7;1-7(8,9)6(11)13-4-2-3-12-5(4)10/h2*1-15H;4-8H,2-3H2,1H3;4H,2-3H2,1H3/q2*+1;;
InChIKeyMRSFBZSNQIPTAA-UHFFFAOYSA-N
MW967.11 g/mol
LogP11.20
Rot. Bonds10

About (5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-difluoropropanoate;(2-oxooxolan-3-yl) 2,2-difluoropropanoate;bis(triphenylsulfanium)

(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-difluoropropanoate;(2-oxooxolan-3-yl) 2,2-difluoropropanoate;bis(triphenylsulfanium) (PubChem CID 159652210) has the molecular formula C54H50F4O8S2+2 and a molecular weight of 967.11 g/mol. Its IUPAC name is (5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-difluoropropanoate;(2-oxooxolan-3-yl) 2,2-difluoropropanoate;bis(triphenylsulfanium).

Molecular Properties

Compound Name(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-difluoropropanoate;(2-oxooxolan-3-yl) 2,2-difluoropropanoate;bis(triphenylsulfanium)
PubChem CID159652210
Molecular FormulaC54H50F4O8S2+2
Molecular Weight967.11 g/mol
Exact Mass966.29
IUPAC Name(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-difluoropropanoate;(2-oxooxolan-3-yl) 2,2-difluoropropanoate;bis(triphenylsulfanium)
SMILESCC(F)(F)C(=O)OC1C2CC3C(=O)OC1C3C2.CC(F)(F)C(=O)OC1CCOC1=O.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/2C18H15S.C11H12F2O4.C7H8F2O4/c2*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-11(12,13)10(15)17-7-4-2-5-6(3-4)9(14)16-8(5)7;1-7(8,9)6(11)13-4-2-3-12-5(4)10/h2*1-15H;4-8H,2-3H2,1H3;4H,2-3H2,1H3/q2*+1;;
InChIKeyMRSFBZSNQIPTAA-UHFFFAOYSA-N
XLogP11.20
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms68
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500967.11
LogP ≤ 511.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', '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 (5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-difluoropropanoate;(2-oxooxolan-3-yl) 2,2-difluoropropanoate;bis(triphenylsulfanium)?
The IUPAC name of (5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-difluoropropanoate;(2-oxooxolan-3-yl) 2,2-difluoropropanoate;bis(triphenylsulfanium) (CID 159652210) is (5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-difluoropropanoate;(2-oxooxolan-3-yl) 2,2-difluoropropanoate;bis(triphenylsulfanium).
What is the SMILES notation for (5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-difluoropropanoate;(2-oxooxolan-3-yl) 2,2-difluoropropanoate;bis(triphenylsulfanium)?
The canonical SMILES for (5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-difluoropropanoate;(2-oxooxolan-3-yl) 2,2-difluoropropanoate;bis(triphenylsulfanium) is CC(F)(F)C(=O)OC1C2CC3C(=O)OC1C3C2.CC(F)(F)C(=O)OC1CCOC1=O.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of (5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-difluoropropanoate;(2-oxooxolan-3-yl) 2,2-difluoropropanoate;bis(triphenylsulfanium)?
The InChIKey is MRSFBZSNQIPTAA-UHFFFAOYSA-N. The full InChI is InChI=1S/2C18H15S.C11H12F2O4.C7H8F2O4/c2*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-11(12,13)10(15)17-7-4-2-5-6(3-4)9(14)16-8(5)7;1-7(8,9)6(11)13-4-2-3-12-5(4)10/h2*1-15H;4-8H,2-3H2,1H3;4H,2-3H2,1H3/q2*+1;;.
What are the key properties of (5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-difluoropropanoate;(2-oxooxolan-3-yl) 2,2-difluoropropanoate;bis(triphenylsulfanium)?
(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-difluoropropanoate;(2-oxooxolan-3-yl) 2,2-difluoropropanoate;bis(triphenylsulfanium) has a molecular weight of 967.11 g/mol, XLogP of 11.20, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-difluoropropanoate;(2-oxooxolan-3-yl) 2,2-difluoropropanoate;bis(triphenylsulfanium) is sourced from PubChem (CID 159652210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).