1,1,3,3,3-pentafluoro-2-(5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl)oxypropane-1-sulfonic acid;triphenylsulfanium

C30H26F5O7S2+ — CID 87130855

IUPAC1,1,3,3,3-pentafluoro-2-(5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl)oxypropane-1-sulfonic acid;triphenylsulfanium
SMILESO=C(OC(C(F)(F)F)C(F)(F)S(=O)(=O)O)C1C2CC3OC(=O)C1C3C2.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)10(12(16,17)25(20,21)22)24-8(18)6-3-1-4-5(2-3)23-9(19)7(4)6/h1-15H;3-7,10H,1-2H2,(H,20,21,22)/q+1;
InChIKeyYNVPPFVBZHCTOF-UHFFFAOYSA-N
MW657.66 g/mol
LogP5.92
Rot. Bonds7

About 1,1,3,3,3-pentafluoro-2-(5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl)oxypropane-1-sulfonic acid;triphenylsulfanium

1,1,3,3,3-pentafluoro-2-(5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl)oxypropane-1-sulfonic acid;triphenylsulfanium (PubChem CID 87130855) has the molecular formula C30H26F5O7S2+ and a molecular weight of 657.66 g/mol. Its IUPAC name is 1,1,3,3,3-pentafluoro-2-(5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl)oxypropane-1-sulfonic acid;triphenylsulfanium.

Molecular Properties

Compound Name1,1,3,3,3-pentafluoro-2-(5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl)oxypropane-1-sulfonic acid;triphenylsulfanium
PubChem CID87130855
Molecular FormulaC30H26F5O7S2+
Molecular Weight657.66 g/mol
Exact Mass657.10
IUPAC Name1,1,3,3,3-pentafluoro-2-(5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl)oxypropane-1-sulfonic acid;triphenylsulfanium
SMILESO=C(OC(C(F)(F)F)C(F)(F)S(=O)(=O)O)C1C2CC3OC(=O)C1C3C2.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)10(12(16,17)25(20,21)22)24-8(18)6-3-1-4-5(2-3)23-9(19)7(4)6/h1-15H;3-7,10H,1-2H2,(H,20,21,22)/q+1;
InChIKeyYNVPPFVBZHCTOF-UHFFFAOYSA-N
XLogP5.92
TPSA106.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500657.66
LogP ≤ 55.92
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 1,1,3,3,3-pentafluoro-2-(5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl)oxypropane-1-sulfonic acid;triphenylsulfanium?
The IUPAC name of 1,1,3,3,3-pentafluoro-2-(5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl)oxypropane-1-sulfonic acid;triphenylsulfanium (CID 87130855) is 1,1,3,3,3-pentafluoro-2-(5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl)oxypropane-1-sulfonic acid;triphenylsulfanium.
What is the SMILES notation for 1,1,3,3,3-pentafluoro-2-(5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl)oxypropane-1-sulfonic acid;triphenylsulfanium?
The canonical SMILES for 1,1,3,3,3-pentafluoro-2-(5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl)oxypropane-1-sulfonic acid;triphenylsulfanium is O=C(OC(C(F)(F)F)C(F)(F)S(=O)(=O)O)C1C2CC3OC(=O)C1C3C2.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of 1,1,3,3,3-pentafluoro-2-(5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl)oxypropane-1-sulfonic acid;triphenylsulfanium?
The InChIKey is YNVPPFVBZHCTOF-UHFFFAOYSA-N. 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)10(12(16,17)25(20,21)22)24-8(18)6-3-1-4-5(2-3)23-9(19)7(4)6/h1-15H;3-7,10H,1-2H2,(H,20,21,22)/q+1;.
What are the key properties of 1,1,3,3,3-pentafluoro-2-(5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl)oxypropane-1-sulfonic acid;triphenylsulfanium?
1,1,3,3,3-pentafluoro-2-(5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl)oxypropane-1-sulfonic acid;triphenylsulfanium has a molecular weight of 657.66 g/mol, XLogP of 5.92, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,3,3,3-pentafluoro-2-(5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl)oxypropane-1-sulfonic acid;triphenylsulfanium is sourced from PubChem (CID 87130855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).