4-(2,6-diphenylphenyl)sulfonyloxy-2,3,5,6-tetrafluorobenzenesulfonate

C24H13F4O6S2- — CID 176604900

IUPAC4-(2,6-diphenylphenyl)sulfonyloxy-2,3,5,6-tetrafluorobenzenesulfonate
SMILESO=S(=O)([O-])c1c(F)c(F)c(OS(=O)(=O)c2c(-c3ccccc3)cccc2-c2ccccc2)c(F)c1F
InChIInChI=1S/C24H14F4O6S2/c25-18-20(27)24(35(29,30)31)21(28)19(26)22(18)34-36(32,33)23-16(14-8-3-1-4-9-14)12-7-13-17(23)15-10-5-2-6-11-15/h1-13H,(H,29,30,31)/p-1
InChIKeyBNHAQAQCRLCIFA-UHFFFAOYSA-M
MW537.49 g/mol
LogP5.25
Rot. Bonds6

About 4-(2,6-diphenylphenyl)sulfonyloxy-2,3,5,6-tetrafluorobenzenesulfonate

4-(2,6-diphenylphenyl)sulfonyloxy-2,3,5,6-tetrafluorobenzenesulfonate (PubChem CID 176604900) has the molecular formula C24H13F4O6S2- and a molecular weight of 537.49 g/mol. Its IUPAC name is 4-(2,6-diphenylphenyl)sulfonyloxy-2,3,5,6-tetrafluorobenzenesulfonate.

Molecular Properties

Compound Name4-(2,6-diphenylphenyl)sulfonyloxy-2,3,5,6-tetrafluorobenzenesulfonate
PubChem CID176604900
Molecular FormulaC24H13F4O6S2-
Molecular Weight537.49 g/mol
Exact Mass537.01
IUPAC Name4-(2,6-diphenylphenyl)sulfonyloxy-2,3,5,6-tetrafluorobenzenesulfonate
SMILESO=S(=O)([O-])c1c(F)c(F)c(OS(=O)(=O)c2c(-c3ccccc3)cccc2-c2ccccc2)c(F)c1F
InChIInChI=1S/C24H14F4O6S2/c25-18-20(27)24(35(29,30)31)21(28)19(26)22(18)34-36(32,33)23-16(14-8-3-1-4-9-14)12-7-13-17(23)15-10-5-2-6-11-15/h1-13H,(H,29,30,31)/p-1
InChIKeyBNHAQAQCRLCIFA-UHFFFAOYSA-M
XLogP5.25
TPSA100.57 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.49
LogP ≤ 55.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

(2,3,4,5,6-pentafluorophenyl) 2,6-difluorobenzenesulfonate
CID 7330487
[4-[2-[4-(2,3,4,5,6-pentafluorophenyl)sulfonyloxyphenyl]phenyl]phenyl] 2,3,4,5,6-pentafluorobenzenesulfonate
CID 173069834
4-(2,6-dinaphthalen-2-ylbenzoyl)oxy-2,3,5,6-tetrafluorobenzenesulfonate
CID 176604099
2,6-bis(4-hydroxyphenyl)benzenesulfonate
CID 176583554
chromium(6+);hexakis(octalene-1-sulfonate)
CID 157485438
2,3,5,6-tetrafluoro-4-[15-(hydroxymethyl)tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carbonyl]oxybenzenesulfonate
CID 176879590
2-methylsulfonyl-3-phenylbenzoic acid
CID 70699499
hafnium(4+);tetrakis(2,3,4,5,6-pentafluorobenzenesulfonate)
CID 140537152
azanium 2,3,4,5,6-pentafluorobenzenesulfonate
CID 139512990
1-(2-fluoro-3-phenylphenyl)-2,2-dimethoxyethanone
CID 174747558
(4-chloro-2,3,5,6-tetrafluorophenyl) 2,3,4,5,6-pentafluorobenzenesulfonate
CID 15064544
(3-methoxyphenyl)-diphenylsulfanium;2,3,4,5,6-pentafluorobenzenesulfonate
CID 23132917

Frequently Asked Questions

What is the IUPAC name of 4-(2,6-diphenylphenyl)sulfonyloxy-2,3,5,6-tetrafluorobenzenesulfonate?
The IUPAC name of 4-(2,6-diphenylphenyl)sulfonyloxy-2,3,5,6-tetrafluorobenzenesulfonate (CID 176604900) is 4-(2,6-diphenylphenyl)sulfonyloxy-2,3,5,6-tetrafluorobenzenesulfonate.
What is the SMILES notation for 4-(2,6-diphenylphenyl)sulfonyloxy-2,3,5,6-tetrafluorobenzenesulfonate?
The canonical SMILES for 4-(2,6-diphenylphenyl)sulfonyloxy-2,3,5,6-tetrafluorobenzenesulfonate is O=S(=O)([O-])c1c(F)c(F)c(OS(=O)(=O)c2c(-c3ccccc3)cccc2-c2ccccc2)c(F)c1F.
What is the InChIKey of 4-(2,6-diphenylphenyl)sulfonyloxy-2,3,5,6-tetrafluorobenzenesulfonate?
The InChIKey is BNHAQAQCRLCIFA-UHFFFAOYSA-M. The full InChI is InChI=1S/C24H14F4O6S2/c25-18-20(27)24(35(29,30)31)21(28)19(26)22(18)34-36(32,33)23-16(14-8-3-1-4-9-14)12-7-13-17(23)15-10-5-2-6-11-15/h1-13H,(H,29,30,31)/p-1.
What are the key properties of 4-(2,6-diphenylphenyl)sulfonyloxy-2,3,5,6-tetrafluorobenzenesulfonate?
4-(2,6-diphenylphenyl)sulfonyloxy-2,3,5,6-tetrafluorobenzenesulfonate has a molecular weight of 537.49 g/mol, XLogP of 5.25, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,6-diphenylphenyl)sulfonyloxy-2,3,5,6-tetrafluorobenzenesulfonate is sourced from PubChem (CID 176604900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).