bis(1,1-difluoro-2-(2-methylprop-2-enoyloxy)ethanesulfonate);tris(1,1-difluoro-2-prop-2-enoyloxyethanesulfonate);bis((4-methylphenyl)-diphenylsulfanium);10-phenylphenoxathiin-10-ium;bis(triphenylsulfanium)

C119H106F10O26S10 — CID 158249696

About bis(1,1-difluoro-2-(2-methylprop-2-enoyloxy)ethanesulfonate);tris(1,1-difluoro-2-prop-2-enoyloxyethanesulfonate);bis((4-methylphenyl)-diphenylsulfanium);10-phenylphenoxathiin-10-ium;bis(triphenylsulfanium)

bis(1,1-difluoro-2-(2-methylprop-2-enoyloxy)ethanesulfonate);tris(1,1-difluoro-2-prop-2-enoyloxyethanesulfonate);bis((4-methylphenyl)-diphenylsulfanium);10-phenylphenoxathiin-10-ium;bis(triphenylsulfanium) (PubChem CID 158249696) has the molecular formula C119H106F10O26S10 and a molecular weight of 2462.78 g/mol. Its IUPAC name is bis(1,1-difluoro-2-(2-methylprop-2-enoyloxy)ethanesulfonate);tris(1,1-difluoro-2-prop-2-enoyloxyethanesulfonate);bis((4-methylphenyl)-diphenylsulfanium);10-phenylphenoxathiin-10-ium;bis(triphenylsulfanium).

Molecular Properties

• Compound Name: bis(1,1-difluoro-2-(2-methylprop-2-enoyloxy)ethanesulfonate);tris(1,1-difluoro-2-prop-2-enoyloxyethanesulfonate);bis((4-methylphenyl)-diphenylsulfanium);10-phenylphenoxathiin-10-ium;bis(triphenylsulfanium)
• PubChem CID: 158249696
• Molecular Formula: C119H106F10O26S10
• Molecular Weight: 2462.78 g/mol
• Exact Mass: 2460.40
• IUPAC Name: bis(1,1-difluoro-2-(2-methylprop-2-enoyloxy)ethanesulfonate);tris(1,1-difluoro-2-prop-2-enoyloxyethanesulfonate);bis((4-methylphenyl)-diphenylsulfanium);10-phenylphenoxathiin-10-ium;bis(triphenylsulfanium)
• SMILES: C=C(C)C(=O)OCC(F)(F)S(=O)(=O)[O-].C=C(C)C(=O)OCC(F)(F)S(=O)(=O)[O-].C=CC(=O)OCC(F)(F)S(=O)(=O)[O-].C=CC(=O)OCC(F)(F)S(=O)(=O)[O-].C=CC(=O)OCC(F)(F)S(=O)(=O)[O-].Cc1ccc([S+](c2ccccc2)c2ccccc2)cc1.Cc1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+]2c3ccccc3Oc3ccccc32)cc1
• InChI: InChI=1S/2C19H17S.C18H13OS.2C18H15S.2C6H8F2O5S.3C5H6F2O5S/c2*1-16-12-14-19(15-13-16)20(17-8-4-2-5-9-17)18-10-6-3-7-11-18;1-2-8-14(9-3-1)20-17-12-6-4-10-15(17)19-16-11-5-7-13-18(16)20;2*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;2*1-4(2)5(9)13-3-6(7,8)14(10,11)12;3*1-2-4(8)12-3-5(6,7)13(9,10)11/h2*2-15H,1H3;1-13H;2*1-15H;2*1,3H2,2H3,(H,10,11,12);3*2H,1,3H2,(H,9,10,11)/q5*+1;;;;;/p-5
• InChIKey: GGOFUNVOJKYEAE-UHFFFAOYSA-I
• XLogP: 24.68
• TPSA: 426.73 Ų
• H-Bond Acceptors: 26
• Rotatable Bonds: 33
• Heavy Atoms: 165
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2462.78
LogP ≤ 5	24.68
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	26

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of bis(1,1-difluoro-2-(2-methylprop-2-enoyloxy)ethanesulfonate);tris(1,1-difluoro-2-prop-2-enoyloxyethanesulfonate);bis((4-methylphenyl)-diphenylsulfanium);10-phenylphenoxathiin-10-ium;bis(triphenylsulfanium)?

The IUPAC name of bis(1,1-difluoro-2-(2-methylprop-2-enoyloxy)ethanesulfonate);tris(1,1-difluoro-2-prop-2-enoyloxyethanesulfonate);bis((4-methylphenyl)-diphenylsulfanium);10-phenylphenoxathiin-10-ium;bis(triphenylsulfanium) (CID 158249696) is bis(1,1-difluoro-2-(2-methylprop-2-enoyloxy)ethanesulfonate);tris(1,1-difluoro-2-prop-2-enoyloxyethanesulfonate);bis((4-methylphenyl)-diphenylsulfanium);10-phenylphenoxathiin-10-ium;bis(triphenylsulfanium).

What is the SMILES notation for bis(1,1-difluoro-2-(2-methylprop-2-enoyloxy)ethanesulfonate);tris(1,1-difluoro-2-prop-2-enoyloxyethanesulfonate);bis((4-methylphenyl)-diphenylsulfanium);10-phenylphenoxathiin-10-ium;bis(triphenylsulfanium)?

The canonical SMILES for bis(1,1-difluoro-2-(2-methylprop-2-enoyloxy)ethanesulfonate);tris(1,1-difluoro-2-prop-2-enoyloxyethanesulfonate);bis((4-methylphenyl)-diphenylsulfanium);10-phenylphenoxathiin-10-ium;bis(triphenylsulfanium) is C=C(C)C(=O)OCC(F)(F)S(=O)(=O)[O-].C=C(C)C(=O)OCC(F)(F)S(=O)(=O)[O-].C=CC(=O)OCC(F)(F)S(=O)(=O)[O-].C=CC(=O)OCC(F)(F)S(=O)(=O)[O-].C=CC(=O)OCC(F)(F)S(=O)(=O)[O-].Cc1ccc([S+](c2ccccc2)c2ccccc2)cc1.Cc1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+]2c3ccccc3Oc3ccccc32)cc1.

What is the InChIKey of bis(1,1-difluoro-2-(2-methylprop-2-enoyloxy)ethanesulfonate);tris(1,1-difluoro-2-prop-2-enoyloxyethanesulfonate);bis((4-methylphenyl)-diphenylsulfanium);10-phenylphenoxathiin-10-ium;bis(triphenylsulfanium)?

The InChIKey is GGOFUNVOJKYEAE-UHFFFAOYSA-I. The full InChI is InChI=1S/2C19H17S.C18H13OS.2C18H15S.2C6H8F2O5S.3C5H6F2O5S/c2*1-16-12-14-19(15-13-16)20(17-8-4-2-5-9-17)18-10-6-3-7-11-18;1-2-8-14(9-3-1)20-17-12-6-4-10-15(17)19-16-11-5-7-13-18(16)20;2*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;2*1-4(2)5(9)13-3-6(7,8)14(10,11)12;3*1-2-4(8)12-3-5(6,7)13(9,10)11/h2*2-15H,1H3;1-13H;2*1-15H;2*1,3H2,2H3,(H,10,11,12);3*2H,1,3H2,(H,9,10,11)/q5*+1;;;;;/p-5.

What are the key properties of bis(1,1-difluoro-2-(2-methylprop-2-enoyloxy)ethanesulfonate);tris(1,1-difluoro-2-prop-2-enoyloxyethanesulfonate);bis((4-methylphenyl)-diphenylsulfanium);10-phenylphenoxathiin-10-ium;bis(triphenylsulfanium)?

bis(1,1-difluoro-2-(2-methylprop-2-enoyloxy)ethanesulfonate);tris(1,1-difluoro-2-prop-2-enoyloxyethanesulfonate);bis((4-methylphenyl)-diphenylsulfanium);10-phenylphenoxathiin-10-ium;bis(triphenylsulfanium) has a molecular weight of 2462.78 g/mol, XLogP of 24.68, 33 rotatable bonds, 0 hydrogen bond donors, and 26 hydrogen bond acceptors.

Where does this data come from?

All data for bis(1,1-difluoro-2-(2-methylprop-2-enoyloxy)ethanesulfonate);tris(1,1-difluoro-2-prop-2-enoyloxyethanesulfonate);bis((4-methylphenyl)-diphenylsulfanium);10-phenylphenoxathiin-10-ium;bis(triphenylsulfanium) is sourced from PubChem (CID 158249696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).