5-oxo-1-(1,1,1,3,3-pentafluoro-3-sulfopropan-2-yl)-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate;triphenylsulfanium

C30H25F5O7S2 — CID 87130853

IUPAC5-oxo-1-(1,1,1,3,3-pentafluoro-3-sulfopropan-2-yl)-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate;triphenylsulfanium
SMILESO=C1OC2CC3(C(C(F)(F)F)C(F)(F)S(=O)(=O)O)CC2C1C3C(=O)[O-].c1ccc([S+](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C18H15S.C12H11F5O7S/c1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;13-11(14,15)9(12(16,17)25(21,22)23)10-1-3-4(2-10)24-8(20)5(3)6(10)7(18)19/h1-15H;3-6,9H,1-2H2,(H,18,19)(H,21,22,23)/q+1;/p-1
InChIKeyZAFUMRSAPDTKFN-UHFFFAOYSA-M
MW656.65 g/mol
LogP4.75
Rot. Bonds7

About 5-oxo-1-(1,1,1,3,3-pentafluoro-3-sulfopropan-2-yl)-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate;triphenylsulfanium

5-oxo-1-(1,1,1,3,3-pentafluoro-3-sulfopropan-2-yl)-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate;triphenylsulfanium (PubChem CID 87130853) has the molecular formula C30H25F5O7S2 and a molecular weight of 656.65 g/mol. Its IUPAC name is 5-oxo-1-(1,1,1,3,3-pentafluoro-3-sulfopropan-2-yl)-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate;triphenylsulfanium.

Molecular Properties

Compound Name5-oxo-1-(1,1,1,3,3-pentafluoro-3-sulfopropan-2-yl)-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate;triphenylsulfanium
PubChem CID87130853
Molecular FormulaC30H25F5O7S2
Molecular Weight656.65 g/mol
Exact Mass656.10
IUPAC Name5-oxo-1-(1,1,1,3,3-pentafluoro-3-sulfopropan-2-yl)-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate;triphenylsulfanium
SMILESO=C1OC2CC3(C(C(F)(F)F)C(F)(F)S(=O)(=O)O)CC2C1C3C(=O)[O-].c1ccc([S+](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C18H15S.C12H11F5O7S/c1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;13-11(14,15)9(12(16,17)25(21,22)23)10-1-3-4(2-10)24-8(20)5(3)6(10)7(18)19/h1-15H;3-6,9H,1-2H2,(H,18,19)(H,21,22,23)/q+1;/p-1
InChIKeyZAFUMRSAPDTKFN-UHFFFAOYSA-M
XLogP4.75
TPSA120.80 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500656.65
LogP ≤ 54.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-oxo-1-(1,1,1,3,3-pentafluoro-3-sulfopropan-2-yl)-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate;triphenylsulfanium?
The IUPAC name of 5-oxo-1-(1,1,1,3,3-pentafluoro-3-sulfopropan-2-yl)-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate;triphenylsulfanium (CID 87130853) is 5-oxo-1-(1,1,1,3,3-pentafluoro-3-sulfopropan-2-yl)-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate;triphenylsulfanium.
What is the SMILES notation for 5-oxo-1-(1,1,1,3,3-pentafluoro-3-sulfopropan-2-yl)-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate;triphenylsulfanium?
The canonical SMILES for 5-oxo-1-(1,1,1,3,3-pentafluoro-3-sulfopropan-2-yl)-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate;triphenylsulfanium is O=C1OC2CC3(C(C(F)(F)F)C(F)(F)S(=O)(=O)O)CC2C1C3C(=O)[O-].c1ccc([S+](c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of 5-oxo-1-(1,1,1,3,3-pentafluoro-3-sulfopropan-2-yl)-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate;triphenylsulfanium?
The InChIKey is ZAFUMRSAPDTKFN-UHFFFAOYSA-M. The full InChI is InChI=1S/C18H15S.C12H11F5O7S/c1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;13-11(14,15)9(12(16,17)25(21,22)23)10-1-3-4(2-10)24-8(20)5(3)6(10)7(18)19/h1-15H;3-6,9H,1-2H2,(H,18,19)(H,21,22,23)/q+1;/p-1.
What are the key properties of 5-oxo-1-(1,1,1,3,3-pentafluoro-3-sulfopropan-2-yl)-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate;triphenylsulfanium?
5-oxo-1-(1,1,1,3,3-pentafluoro-3-sulfopropan-2-yl)-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate;triphenylsulfanium has a molecular weight of 656.65 g/mol, XLogP of 4.75, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-oxo-1-(1,1,1,3,3-pentafluoro-3-sulfopropan-2-yl)-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate;triphenylsulfanium is sourced from PubChem (CID 87130853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).