bis(1,1-difluoro-2-(2-methylprop-2-enoyloxy)ethanesulfonate);bis(1,1-difluoro-2-prop-2-enoyloxyethanesulfonate);bis((4-methylphenyl)-diphenylsulfanium);bis([4-[(2-methylpropan-2-yl)oxy]phenyl]-diphenylsulfanium)

C104H104F8O22S8 — CID 157472956

About bis(1,1-difluoro-2-(2-methylprop-2-enoyloxy)ethanesulfonate);bis(1,1-difluoro-2-prop-2-enoyloxyethanesulfonate);bis((4-methylphenyl)-diphenylsulfanium);bis([4-[(2-methylpropan-2-yl)oxy]phenyl]-diphenylsulfanium)

bis(1,1-difluoro-2-(2-methylprop-2-enoyloxy)ethanesulfonate);bis(1,1-difluoro-2-prop-2-enoyloxyethanesulfonate);bis((4-methylphenyl)-diphenylsulfanium);bis([4-[(2-methylpropan-2-yl)oxy]phenyl]-diphenylsulfanium) (PubChem CID 157472956) has the molecular formula C104H104F8O22S8 and a molecular weight of 2114.47 g/mol. Its IUPAC name is bis(1,1-difluoro-2-(2-methylprop-2-enoyloxy)ethanesulfonate);bis(1,1-difluoro-2-prop-2-enoyloxyethanesulfonate);bis((4-methylphenyl)-diphenylsulfanium);bis([4-[(2-methylpropan-2-yl)oxy]phenyl]-diphenylsulfanium).

Molecular Properties

• Compound Name: bis(1,1-difluoro-2-(2-methylprop-2-enoyloxy)ethanesulfonate);bis(1,1-difluoro-2-prop-2-enoyloxyethanesulfonate);bis((4-methylphenyl)-diphenylsulfanium);bis([4-[(2-methylpropan-2-yl)oxy]phenyl]-diphenylsulfanium)
• PubChem CID: 157472956
• Molecular Formula: C104H104F8O22S8
• Molecular Weight: 2114.47 g/mol
• Exact Mass: 2112.47
• IUPAC Name: bis(1,1-difluoro-2-(2-methylprop-2-enoyloxy)ethanesulfonate);bis(1,1-difluoro-2-prop-2-enoyloxyethanesulfonate);bis((4-methylphenyl)-diphenylsulfanium);bis([4-[(2-methylpropan-2-yl)oxy]phenyl]-diphenylsulfanium)
• 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-].CC(C)(C)Oc1ccc([S+](c2ccccc2)c2ccccc2)cc1.CC(C)(C)Oc1ccc([S+](c2ccccc2)c2ccccc2)cc1.Cc1ccc([S+](c2ccccc2)c2ccccc2)cc1.Cc1ccc([S+](c2ccccc2)c2ccccc2)cc1
• InChI: InChI=1S/2C22H23OS.2C19H17S.2C6H8F2O5S.2C5H6F2O5S/c2*1-22(2,3)23-18-14-16-21(17-15-18)24(19-10-6-4-7-11-19)20-12-8-5-9-13-20;2*1-16-12-14-19(15-13-16)20(17-8-4-2-5-9-17)18-10-6-3-7-11-18;2*1-4(2)5(9)13-3-6(7,8)14(10,11)12;2*1-2-4(8)12-3-5(6,7)13(9,10)11/h2*4-17H,1-3H3;2*2-15H,1H3;2*1,3H2,2H3,(H,10,11,12);2*2H,1,3H2,(H,9,10,11)/q4*+1;;;;/p-4
• InChIKey: BVGISMRTSCPXLK-UHFFFAOYSA-J
• XLogP: 22.29
• TPSA: 352.46 Ų
• H-Bond Acceptors: 22
• Rotatable Bonds: 30
• Heavy Atoms: 142
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2114.47
LogP ≤ 5	22.29
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	22

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);bis(1,1-difluoro-2-prop-2-enoyloxyethanesulfonate);bis((4-methylphenyl)-diphenylsulfanium);bis([4-[(2-methylpropan-2-yl)oxy]phenyl]-diphenylsulfanium)?

The IUPAC name of bis(1,1-difluoro-2-(2-methylprop-2-enoyloxy)ethanesulfonate);bis(1,1-difluoro-2-prop-2-enoyloxyethanesulfonate);bis((4-methylphenyl)-diphenylsulfanium);bis([4-[(2-methylpropan-2-yl)oxy]phenyl]-diphenylsulfanium) (CID 157472956) is bis(1,1-difluoro-2-(2-methylprop-2-enoyloxy)ethanesulfonate);bis(1,1-difluoro-2-prop-2-enoyloxyethanesulfonate);bis((4-methylphenyl)-diphenylsulfanium);bis([4-[(2-methylpropan-2-yl)oxy]phenyl]-diphenylsulfanium).

What is the SMILES notation for bis(1,1-difluoro-2-(2-methylprop-2-enoyloxy)ethanesulfonate);bis(1,1-difluoro-2-prop-2-enoyloxyethanesulfonate);bis((4-methylphenyl)-diphenylsulfanium);bis([4-[(2-methylpropan-2-yl)oxy]phenyl]-diphenylsulfanium)?

The canonical SMILES for bis(1,1-difluoro-2-(2-methylprop-2-enoyloxy)ethanesulfonate);bis(1,1-difluoro-2-prop-2-enoyloxyethanesulfonate);bis((4-methylphenyl)-diphenylsulfanium);bis([4-[(2-methylpropan-2-yl)oxy]phenyl]-diphenylsulfanium) 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-].CC(C)(C)Oc1ccc([S+](c2ccccc2)c2ccccc2)cc1.CC(C)(C)Oc1ccc([S+](c2ccccc2)c2ccccc2)cc1.Cc1ccc([S+](c2ccccc2)c2ccccc2)cc1.Cc1ccc([S+](c2ccccc2)c2ccccc2)cc1.

What is the InChIKey of bis(1,1-difluoro-2-(2-methylprop-2-enoyloxy)ethanesulfonate);bis(1,1-difluoro-2-prop-2-enoyloxyethanesulfonate);bis((4-methylphenyl)-diphenylsulfanium);bis([4-[(2-methylpropan-2-yl)oxy]phenyl]-diphenylsulfanium)?

The InChIKey is BVGISMRTSCPXLK-UHFFFAOYSA-J. The full InChI is InChI=1S/2C22H23OS.2C19H17S.2C6H8F2O5S.2C5H6F2O5S/c2*1-22(2,3)23-18-14-16-21(17-15-18)24(19-10-6-4-7-11-19)20-12-8-5-9-13-20;2*1-16-12-14-19(15-13-16)20(17-8-4-2-5-9-17)18-10-6-3-7-11-18;2*1-4(2)5(9)13-3-6(7,8)14(10,11)12;2*1-2-4(8)12-3-5(6,7)13(9,10)11/h2*4-17H,1-3H3;2*2-15H,1H3;2*1,3H2,2H3,(H,10,11,12);2*2H,1,3H2,(H,9,10,11)/q4*+1;;;;/p-4.

What are the key properties of bis(1,1-difluoro-2-(2-methylprop-2-enoyloxy)ethanesulfonate);bis(1,1-difluoro-2-prop-2-enoyloxyethanesulfonate);bis((4-methylphenyl)-diphenylsulfanium);bis([4-[(2-methylpropan-2-yl)oxy]phenyl]-diphenylsulfanium)?

bis(1,1-difluoro-2-(2-methylprop-2-enoyloxy)ethanesulfonate);bis(1,1-difluoro-2-prop-2-enoyloxyethanesulfonate);bis((4-methylphenyl)-diphenylsulfanium);bis([4-[(2-methylpropan-2-yl)oxy]phenyl]-diphenylsulfanium) has a molecular weight of 2114.47 g/mol, XLogP of 22.29, 30 rotatable bonds, 0 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for bis(1,1-difluoro-2-(2-methylprop-2-enoyloxy)ethanesulfonate);bis(1,1-difluoro-2-prop-2-enoyloxyethanesulfonate);bis((4-methylphenyl)-diphenylsulfanium);bis([4-[(2-methylpropan-2-yl)oxy]phenyl]-diphenylsulfanium) is sourced from PubChem (CID 157472956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).