1,1-difluoro-2-(4-methylphenyl)sulfonyloxyethanesulfonate;triphenylsulfanium

C27H24F2O6S3 — CID 86612197

IUPAC1,1-difluoro-2-(4-methylphenyl)sulfonyloxyethanesulfonate;triphenylsulfanium
SMILESCc1ccc(S(=O)(=O)OCC(F)(F)S(=O)(=O)[O-])cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C18H15S.C9H10F2O6S2/c1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-7-2-4-8(5-3-7)18(12,13)17-6-9(10,11)19(14,15)16/h1-15H;2-5H,6H2,1H3,(H,14,15,16)/q+1;/p-1
InChIKeyCUUNVRFRKVLEGE-UHFFFAOYSA-M
MW578.68 g/mol
LogP5.62
Rot. Bonds8

About 1,1-difluoro-2-(4-methylphenyl)sulfonyloxyethanesulfonate;triphenylsulfanium

1,1-difluoro-2-(4-methylphenyl)sulfonyloxyethanesulfonate;triphenylsulfanium (PubChem CID 86612197) has the molecular formula C27H24F2O6S3 and a molecular weight of 578.68 g/mol. Its IUPAC name is 1,1-difluoro-2-(4-methylphenyl)sulfonyloxyethanesulfonate;triphenylsulfanium.

Molecular Properties

Compound Name1,1-difluoro-2-(4-methylphenyl)sulfonyloxyethanesulfonate;triphenylsulfanium
PubChem CID86612197
Molecular FormulaC27H24F2O6S3
Molecular Weight578.68 g/mol
Exact Mass578.07
IUPAC Name1,1-difluoro-2-(4-methylphenyl)sulfonyloxyethanesulfonate;triphenylsulfanium
SMILESCc1ccc(S(=O)(=O)OCC(F)(F)S(=O)(=O)[O-])cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C18H15S.C9H10F2O6S2/c1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-7-2-4-8(5-3-7)18(12,13)17-6-9(10,11)19(14,15)16/h1-15H;2-5H,6H2,1H3,(H,14,15,16)/q+1;/p-1
InChIKeyCUUNVRFRKVLEGE-UHFFFAOYSA-M
XLogP5.62
TPSA100.57 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500578.68
LogP ≤ 55.62
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': 'Sulfonic_acid_1', '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-difluoro-2-(4-methylphenyl)sulfonyloxyethanesulfonate;triphenylsulfanium?
The IUPAC name of 1,1-difluoro-2-(4-methylphenyl)sulfonyloxyethanesulfonate;triphenylsulfanium (CID 86612197) is 1,1-difluoro-2-(4-methylphenyl)sulfonyloxyethanesulfonate;triphenylsulfanium.
What is the SMILES notation for 1,1-difluoro-2-(4-methylphenyl)sulfonyloxyethanesulfonate;triphenylsulfanium?
The canonical SMILES for 1,1-difluoro-2-(4-methylphenyl)sulfonyloxyethanesulfonate;triphenylsulfanium is Cc1ccc(S(=O)(=O)OCC(F)(F)S(=O)(=O)[O-])cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of 1,1-difluoro-2-(4-methylphenyl)sulfonyloxyethanesulfonate;triphenylsulfanium?
The InChIKey is CUUNVRFRKVLEGE-UHFFFAOYSA-M. The full InChI is InChI=1S/C18H15S.C9H10F2O6S2/c1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-7-2-4-8(5-3-7)18(12,13)17-6-9(10,11)19(14,15)16/h1-15H;2-5H,6H2,1H3,(H,14,15,16)/q+1;/p-1.
What are the key properties of 1,1-difluoro-2-(4-methylphenyl)sulfonyloxyethanesulfonate;triphenylsulfanium?
1,1-difluoro-2-(4-methylphenyl)sulfonyloxyethanesulfonate;triphenylsulfanium has a molecular weight of 578.68 g/mol, XLogP of 5.62, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-difluoro-2-(4-methylphenyl)sulfonyloxyethanesulfonate;triphenylsulfanium is sourced from PubChem (CID 86612197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).