sodium;1,1-difluoro-2-[2-(4-methoxyphenyl)acetyl]oxyethanesulfonate;1,1-difluoro-2-[2-(4-methoxyphenyl)acetyl]oxyethanesulfonic acid;bis((4-methylphenyl)-diphenylsulfanium);trifluoromethanesulfonate

C61H57F7NaO15S5+ — CID 158212940

IUPACsodium;1,1-difluoro-2-[2-(4-methoxyphenyl)acetyl]oxyethanesulfonate;1,1-difluoro-2-[2-(4-methoxyphenyl)acetyl]oxyethanesulfonic acid;bis((4-methylphenyl)-diphenylsulfanium);trifluoromethanesulfonate
SMILESCOc1ccc(CC(=O)OCC(F)(F)S(=O)(=O)O)cc1.COc1ccc(CC(=O)OCC(F)(F)S(=O)(=O)[O-])cc1.Cc1ccc([S+](c2ccccc2)c2ccccc2)cc1.Cc1ccc([S+](c2ccccc2)c2ccccc2)cc1.O=S(=O)([O-])C(F)(F)F.[Na+]
InChIInChI=1S/2C19H17S.2C11H12F2O6S.CHF3O3S.Na/c2*1-16-12-14-19(15-13-16)20(17-8-4-2-5-9-17)18-10-6-3-7-11-18;2*1-18-9-4-2-8(3-5-9)6-10(14)19-7-11(12,13)20(15,16)17;2-1(3,4)8(5,6)7;/h2*2-15H,1H3;2*2-5H,6-7H2,1H3,(H,15,16,17);(H,5,6,7);/q2*+1;;;;+1/p-2
InChIKeyGCHIDMGJLWWYAM-UHFFFAOYSA-L
MW1346.42 g/mol
LogP9.42
Rot. Bonds18

About sodium;1,1-difluoro-2-[2-(4-methoxyphenyl)acetyl]oxyethanesulfonate;1,1-difluoro-2-[2-(4-methoxyphenyl)acetyl]oxyethanesulfonic acid;bis((4-methylphenyl)-diphenylsulfanium);trifluoromethanesulfonate

sodium;1,1-difluoro-2-[2-(4-methoxyphenyl)acetyl]oxyethanesulfonate;1,1-difluoro-2-[2-(4-methoxyphenyl)acetyl]oxyethanesulfonic acid;bis((4-methylphenyl)-diphenylsulfanium);trifluoromethanesulfonate (PubChem CID 158212940) has the molecular formula C61H57F7NaO15S5+ and a molecular weight of 1346.42 g/mol. Its IUPAC name is sodium;1,1-difluoro-2-[2-(4-methoxyphenyl)acetyl]oxyethanesulfonate;1,1-difluoro-2-[2-(4-methoxyphenyl)acetyl]oxyethanesulfonic acid;bis((4-methylphenyl)-diphenylsulfanium);trifluoromethanesulfonate.

Molecular Properties

Compound Namesodium;1,1-difluoro-2-[2-(4-methoxyphenyl)acetyl]oxyethanesulfonate;1,1-difluoro-2-[2-(4-methoxyphenyl)acetyl]oxyethanesulfonic acid;bis((4-methylphenyl)-diphenylsulfanium);trifluoromethanesulfonate
PubChem CID158212940
Molecular FormulaC61H57F7NaO15S5+
Molecular Weight1346.42 g/mol
Exact Mass1345.21
IUPAC Namesodium;1,1-difluoro-2-[2-(4-methoxyphenyl)acetyl]oxyethanesulfonate;1,1-difluoro-2-[2-(4-methoxyphenyl)acetyl]oxyethanesulfonic acid;bis((4-methylphenyl)-diphenylsulfanium);trifluoromethanesulfonate
SMILESCOc1ccc(CC(=O)OCC(F)(F)S(=O)(=O)O)cc1.COc1ccc(CC(=O)OCC(F)(F)S(=O)(=O)[O-])cc1.Cc1ccc([S+](c2ccccc2)c2ccccc2)cc1.Cc1ccc([S+](c2ccccc2)c2ccccc2)cc1.O=S(=O)([O-])C(F)(F)F.[Na+]
InChIInChI=1S/2C19H17S.2C11H12F2O6S.CHF3O3S.Na/c2*1-16-12-14-19(15-13-16)20(17-8-4-2-5-9-17)18-10-6-3-7-11-18;2*1-18-9-4-2-8(3-5-9)6-10(14)19-7-11(12,13)20(15,16)17;2-1(3,4)8(5,6)7;/h2*2-15H,1H3;2*2-5H,6-7H2,1H3,(H,15,16,17);(H,5,6,7);/q2*+1;;;;+1/p-2
InChIKeyGCHIDMGJLWWYAM-UHFFFAOYSA-L
XLogP9.42
TPSA239.83 Ų
H-Bond Donors1
H-Bond Acceptors14
Rotatable Bonds18
Heavy Atoms89
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001346.42
LogP ≤ 59.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze sodium;1,1-difluoro-2-[2-(4-methoxyphenyl)acetyl]oxyethanesulfonate;1,1-difluoro-2-[2-(4-methoxyphenyl)acetyl]oxyethanesulfonic acid;bis((4-methylphenyl)-diphenylsulfanium);trifluoromethanesulfonate with MolForge

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Related Compounds

[2,2-Difluoro-2-[(4-methylphenyl)-diphenylmethyl]sulfonylethyl] 2-(4-methoxyphenyl)acetate
CID 68234003
Benzhydrylsulfanylbenzene;1,1-difluoro-2-[2-(4-methoxyphenyl)acetyl]oxyethanesulfonic acid
CID 87386592
1,1-Difluoro-2-[2-(4-methoxyphenyl)acetyl]oxyethanesulfonic acid;(2-methylphenyl)-diphenylsulfanium
CID 87386593
Bis(bis(4-octoxyphenyl)-phenylsulfanium);2,2,3,3,4,4,5,5-octafluoro-5-sulfonatopentanoate
CID 87388271
Bis(bis(4-octoxyphenyl)-phenylsulfanium);2,2,3,3,4,4-hexafluoro-4-sulfonatobutanoate
CID 87388535
2-(Adamantane-1-carbonyloxy)-1,1-difluoroethanesulfonic acid;[4-(2-methylprop-2-enoyloxy)phenyl]-diphenylsulfanium
CID 87529620
[4-[(E)-3-butoxy-3-oxoprop-1-enyl]phenyl] 3-[4-(3,6-difluorocyclohexa-2,4-dien-1-yl)-4-[4-(trifluoromethyl)phenyl]sulfonylcyclohexyl]propanoate
CID 89320530
[2-[1-[5-Fluoro-2-(4-fluorophenyl)phenyl]-2-[2-[5-fluoro-2-(4-methylphenyl)phenyl]acetyl]oxy-2-oxoethoxy]-1-[5-fluoro-2-(4-methoxyphenyl)phenyl]-2-oxoethyl] 2-[2-[5-fluoro-2-(4-methylsulfonylphenyl)phenyl]acetyl]oxy-2-[5-fluoro-2-[4-(trifluoromethyl)phenyl]phenyl]acetate
CID 90898542
4-Methoxyphenylacetic acid 2,2-difluoro-2-sulfoethyl ester diphenylmethylphenylsulfonium salt
CID 131729199
[Tris(4-methoxyphenyl)-lambda4-sulfanyl] 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonate;[tris(4-methylphenyl)-lambda4-sulfanyl] 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonate
CID 139886143
[[4-[4-(4-Methoxyphenyl)benzoyl]phenyl]-diphenyl-lambda4-sulfanyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
CID 142331760
[[4-[4-(4-Methoxybenzoyl)phenyl]sulfanylphenyl]-diphenyl-lambda4-sulfanyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
CID 153325701

Frequently Asked Questions

What is the IUPAC name of sodium;1,1-difluoro-2-[2-(4-methoxyphenyl)acetyl]oxyethanesulfonate;1,1-difluoro-2-[2-(4-methoxyphenyl)acetyl]oxyethanesulfonic acid;bis((4-methylphenyl)-diphenylsulfanium);trifluoromethanesulfonate?
The IUPAC name of sodium;1,1-difluoro-2-[2-(4-methoxyphenyl)acetyl]oxyethanesulfonate;1,1-difluoro-2-[2-(4-methoxyphenyl)acetyl]oxyethanesulfonic acid;bis((4-methylphenyl)-diphenylsulfanium);trifluoromethanesulfonate (CID 158212940) is sodium;1,1-difluoro-2-[2-(4-methoxyphenyl)acetyl]oxyethanesulfonate;1,1-difluoro-2-[2-(4-methoxyphenyl)acetyl]oxyethanesulfonic acid;bis((4-methylphenyl)-diphenylsulfanium);trifluoromethanesulfonate.
What is the SMILES notation for sodium;1,1-difluoro-2-[2-(4-methoxyphenyl)acetyl]oxyethanesulfonate;1,1-difluoro-2-[2-(4-methoxyphenyl)acetyl]oxyethanesulfonic acid;bis((4-methylphenyl)-diphenylsulfanium);trifluoromethanesulfonate?
The canonical SMILES for sodium;1,1-difluoro-2-[2-(4-methoxyphenyl)acetyl]oxyethanesulfonate;1,1-difluoro-2-[2-(4-methoxyphenyl)acetyl]oxyethanesulfonic acid;bis((4-methylphenyl)-diphenylsulfanium);trifluoromethanesulfonate is COc1ccc(CC(=O)OCC(F)(F)S(=O)(=O)O)cc1.COc1ccc(CC(=O)OCC(F)(F)S(=O)(=O)[O-])cc1.Cc1ccc([S+](c2ccccc2)c2ccccc2)cc1.Cc1ccc([S+](c2ccccc2)c2ccccc2)cc1.O=S(=O)([O-])C(F)(F)F.[Na+].
What is the InChIKey of sodium;1,1-difluoro-2-[2-(4-methoxyphenyl)acetyl]oxyethanesulfonate;1,1-difluoro-2-[2-(4-methoxyphenyl)acetyl]oxyethanesulfonic acid;bis((4-methylphenyl)-diphenylsulfanium);trifluoromethanesulfonate?
The InChIKey is GCHIDMGJLWWYAM-UHFFFAOYSA-L. The full InChI is InChI=1S/2C19H17S.2C11H12F2O6S.CHF3O3S.Na/c2*1-16-12-14-19(15-13-16)20(17-8-4-2-5-9-17)18-10-6-3-7-11-18;2*1-18-9-4-2-8(3-5-9)6-10(14)19-7-11(12,13)20(15,16)17;2-1(3,4)8(5,6)7;/h2*2-15H,1H3;2*2-5H,6-7H2,1H3,(H,15,16,17);(H,5,6,7);/q2*+1;;;;+1/p-2.
What are the key properties of sodium;1,1-difluoro-2-[2-(4-methoxyphenyl)acetyl]oxyethanesulfonate;1,1-difluoro-2-[2-(4-methoxyphenyl)acetyl]oxyethanesulfonic acid;bis((4-methylphenyl)-diphenylsulfanium);trifluoromethanesulfonate?
sodium;1,1-difluoro-2-[2-(4-methoxyphenyl)acetyl]oxyethanesulfonate;1,1-difluoro-2-[2-(4-methoxyphenyl)acetyl]oxyethanesulfonic acid;bis((4-methylphenyl)-diphenylsulfanium);trifluoromethanesulfonate has a molecular weight of 1346.42 g/mol, XLogP of 9.42, 18 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;1,1-difluoro-2-[2-(4-methoxyphenyl)acetyl]oxyethanesulfonate;1,1-difluoro-2-[2-(4-methoxyphenyl)acetyl]oxyethanesulfonic acid;bis((4-methylphenyl)-diphenylsulfanium);trifluoromethanesulfonate is sourced from PubChem (CID 158212940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).