1,1,3,3,3-pentafluoro-2-(2-methylprop-2-enoyloxy)propane-1-sulfonate;10-phenylthioxanthen-10-ium-9-one

C26H19F5O6S2 — CID 161367634

IUPAC1,1,3,3,3-pentafluoro-2-(2-methylprop-2-enoyloxy)propane-1-sulfonate;10-phenylthioxanthen-10-ium-9-one
SMILESC=C(C)C(=O)OC(C(F)(F)F)C(F)(F)S(=O)(=O)[O-].O=c1c2ccccc2[s+](-c2ccccc2)c2ccccc12
InChIInChI=1S/C19H13OS.C7H7F5O5S/c20-19-15-10-4-6-12-17(15)21(14-8-2-1-3-9-14)18-13-7-5-11-16(18)19;1-3(2)4(13)17-5(6(8,9)10)7(11,12)18(14,15)16/h1-13H;5H,1H2,2H3,(H,14,15,16)/q+1;/p-1
InChIKeyVQAIBKDSJPUOOS-UHFFFAOYSA-M
MW586.56 g/mol
LogP6.27
Rot. Bonds5

About 1,1,3,3,3-pentafluoro-2-(2-methylprop-2-enoyloxy)propane-1-sulfonate;10-phenylthioxanthen-10-ium-9-one

1,1,3,3,3-pentafluoro-2-(2-methylprop-2-enoyloxy)propane-1-sulfonate;10-phenylthioxanthen-10-ium-9-one (PubChem CID 161367634) has the molecular formula C26H19F5O6S2 and a molecular weight of 586.56 g/mol. Its IUPAC name is 1,1,3,3,3-pentafluoro-2-(2-methylprop-2-enoyloxy)propane-1-sulfonate;10-phenylthioxanthen-10-ium-9-one.

Molecular Properties

Compound Name1,1,3,3,3-pentafluoro-2-(2-methylprop-2-enoyloxy)propane-1-sulfonate;10-phenylthioxanthen-10-ium-9-one
PubChem CID161367634
Molecular FormulaC26H19F5O6S2
Molecular Weight586.56 g/mol
Exact Mass586.05
IUPAC Name1,1,3,3,3-pentafluoro-2-(2-methylprop-2-enoyloxy)propane-1-sulfonate;10-phenylthioxanthen-10-ium-9-one
SMILESC=C(C)C(=O)OC(C(F)(F)F)C(F)(F)S(=O)(=O)[O-].O=c1c2ccccc2[s+](-c2ccccc2)c2ccccc12
InChIInChI=1S/C19H13OS.C7H7F5O5S/c20-19-15-10-4-6-12-17(15)21(14-8-2-1-3-9-14)18-13-7-5-11-16(18)19;1-3(2)4(13)17-5(6(8,9)10)7(11,12)18(14,15)16/h1-13H;5H,1H2,2H3,(H,14,15,16)/q+1;/p-1
InChIKeyVQAIBKDSJPUOOS-UHFFFAOYSA-M
XLogP6.27
TPSA100.57 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500586.56
LogP ≤ 56.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze 1,1,3,3,3-pentafluoro-2-(2-methylprop-2-enoyloxy)propane-1-sulfonate;10-phenylthioxanthen-10-ium-9-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1,1,3,3,3-pentafluoro-2-(2-methylprop-2-enoyloxy)propane-1-sulfonate;10-phenylthioxanthen-10-ium-9-one?
The IUPAC name of 1,1,3,3,3-pentafluoro-2-(2-methylprop-2-enoyloxy)propane-1-sulfonate;10-phenylthioxanthen-10-ium-9-one (CID 161367634) is 1,1,3,3,3-pentafluoro-2-(2-methylprop-2-enoyloxy)propane-1-sulfonate;10-phenylthioxanthen-10-ium-9-one.
What is the SMILES notation for 1,1,3,3,3-pentafluoro-2-(2-methylprop-2-enoyloxy)propane-1-sulfonate;10-phenylthioxanthen-10-ium-9-one?
The canonical SMILES for 1,1,3,3,3-pentafluoro-2-(2-methylprop-2-enoyloxy)propane-1-sulfonate;10-phenylthioxanthen-10-ium-9-one is C=C(C)C(=O)OC(C(F)(F)F)C(F)(F)S(=O)(=O)[O-].O=c1c2ccccc2[s+](-c2ccccc2)c2ccccc12.
What is the InChIKey of 1,1,3,3,3-pentafluoro-2-(2-methylprop-2-enoyloxy)propane-1-sulfonate;10-phenylthioxanthen-10-ium-9-one?
The InChIKey is VQAIBKDSJPUOOS-UHFFFAOYSA-M. The full InChI is InChI=1S/C19H13OS.C7H7F5O5S/c20-19-15-10-4-6-12-17(15)21(14-8-2-1-3-9-14)18-13-7-5-11-16(18)19;1-3(2)4(13)17-5(6(8,9)10)7(11,12)18(14,15)16/h1-13H;5H,1H2,2H3,(H,14,15,16)/q+1;/p-1.
What are the key properties of 1,1,3,3,3-pentafluoro-2-(2-methylprop-2-enoyloxy)propane-1-sulfonate;10-phenylthioxanthen-10-ium-9-one?
1,1,3,3,3-pentafluoro-2-(2-methylprop-2-enoyloxy)propane-1-sulfonate;10-phenylthioxanthen-10-ium-9-one has a molecular weight of 586.56 g/mol, XLogP of 6.27, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,3,3,3-pentafluoro-2-(2-methylprop-2-enoyloxy)propane-1-sulfonate;10-phenylthioxanthen-10-ium-9-one is sourced from PubChem (CID 161367634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).