[(4-fluorophenyl)-bis(4-methylphenyl)-λ4-sulfanyl] 2,3,4,5,6-pentafluorobenzenesulfonate

C26H18F6O3S2 — CID 139997930

IUPAC[(4-fluorophenyl)-bis(4-methylphenyl)-λ4-sulfanyl] 2,3,4,5,6-pentafluorobenzenesulfonate
SMILESCc1ccc(S(OS(=O)(=O)c2c(F)c(F)c(F)c(F)c2F)(c2ccc(C)cc2)c2ccc(F)cc2)cc1
InChIInChI=1S/C26H18F6O3S2/c1-15-3-9-18(10-4-15)36(19-11-5-16(2)6-12-19,20-13-7-17(27)8-14-20)35-37(33,34)26-24(31)22(29)21(28)23(30)25(26)32/h3-14H,1-2H3
InChIKeyDWLAVQFDWWSFHM-UHFFFAOYSA-N
MW556.55 g/mol
LogP7.74
Rot. Bonds6

About [(4-fluorophenyl)-bis(4-methylphenyl)-λ4-sulfanyl] 2,3,4,5,6-pentafluorobenzenesulfonate

[(4-fluorophenyl)-bis(4-methylphenyl)-λ4-sulfanyl] 2,3,4,5,6-pentafluorobenzenesulfonate (PubChem CID 139997930) has the molecular formula C26H18F6O3S2 and a molecular weight of 556.55 g/mol. Its IUPAC name is [(4-fluorophenyl)-bis(4-methylphenyl)-λ4-sulfanyl] 2,3,4,5,6-pentafluorobenzenesulfonate.

Molecular Properties

Compound Name[(4-fluorophenyl)-bis(4-methylphenyl)-λ4-sulfanyl] 2,3,4,5,6-pentafluorobenzenesulfonate
PubChem CID139997930
Molecular FormulaC26H18F6O3S2
Molecular Weight556.55 g/mol
Exact Mass556.06
IUPAC Name[(4-fluorophenyl)-bis(4-methylphenyl)-λ4-sulfanyl] 2,3,4,5,6-pentafluorobenzenesulfonate
SMILESCc1ccc(S(OS(=O)(=O)c2c(F)c(F)c(F)c(F)c2F)(c2ccc(C)cc2)c2ccc(F)cc2)cc1
InChIInChI=1S/C26H18F6O3S2/c1-15-3-9-18(10-4-15)36(19-11-5-16(2)6-12-19,20-13-7-17(27)8-14-20)35-37(33,34)26-24(31)22(29)21(28)23(30)25(26)32/h3-14H,1-2H3
InChIKeyDWLAVQFDWWSFHM-UHFFFAOYSA-N
XLogP7.74
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.55
LogP ≤ 57.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

[tris(4-fluorophenyl)-λ4-sulfanyl] 2,3,4,5,6-pentafluorobenzenesulfonate
CID 139997886
[tris(4-tert-butylphenyl)-λ4-sulfanyl] 2,3,4,5,6-pentafluorobenzenesulfonate
CID 87832226
[bis(4-fluorophenyl)-(4-methoxyphenyl)-λ4-sulfanyl] 4-methylbenzenesulfonate
CID 139997928
[(4-methylsulfanylphenyl)-diphenyl-λ4-sulfanyl] 2,3,4,5,6-pentafluorobenzenesulfonate
CID 140512560
[tris(4-methylphenyl)-λ4-sulfanyl] 2-fluorobenzenesulfonate
CID 87460415
[(4-methylphenyl)-diphenyl-λ4-sulfanyl] 2,4-difluorobenzenesulfonate
CID 87459274
[phenyl-bis[4-(trifluoromethyl)phenyl]-λ4-sulfanyl] 2,3,4,5,6-pentafluorobenzenesulfonate
CID 87483034
[tris(4-fluorophenyl)-λ4-sulfanyl] trifluoromethanesulfonate
CID 87118643
(2R)-2-(4-fluorophenyl)sulfonyl-2-(4-methylphenyl)ethanamine
CID 9161877
[4-(triphenyl-λ4-sulfanyl)oxysulfonylphenyl] 4-methylbenzenesulfonate
CID 15475942
methyl 4-methylbenzenesulfonate;phosphane
CID 87524862
1-fluoro-4-methylbenzene;methane
CID 158431518

Frequently Asked Questions

What is the IUPAC name of [(4-fluorophenyl)-bis(4-methylphenyl)-λ4-sulfanyl] 2,3,4,5,6-pentafluorobenzenesulfonate?
The IUPAC name of [(4-fluorophenyl)-bis(4-methylphenyl)-λ4-sulfanyl] 2,3,4,5,6-pentafluorobenzenesulfonate (CID 139997930) is [(4-fluorophenyl)-bis(4-methylphenyl)-λ4-sulfanyl] 2,3,4,5,6-pentafluorobenzenesulfonate.
What is the SMILES notation for [(4-fluorophenyl)-bis(4-methylphenyl)-λ4-sulfanyl] 2,3,4,5,6-pentafluorobenzenesulfonate?
The canonical SMILES for [(4-fluorophenyl)-bis(4-methylphenyl)-λ4-sulfanyl] 2,3,4,5,6-pentafluorobenzenesulfonate is Cc1ccc(S(OS(=O)(=O)c2c(F)c(F)c(F)c(F)c2F)(c2ccc(C)cc2)c2ccc(F)cc2)cc1.
What is the InChIKey of [(4-fluorophenyl)-bis(4-methylphenyl)-λ4-sulfanyl] 2,3,4,5,6-pentafluorobenzenesulfonate?
The InChIKey is DWLAVQFDWWSFHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H18F6O3S2/c1-15-3-9-18(10-4-15)36(19-11-5-16(2)6-12-19,20-13-7-17(27)8-14-20)35-37(33,34)26-24(31)22(29)21(28)23(30)25(26)32/h3-14H,1-2H3.
What are the key properties of [(4-fluorophenyl)-bis(4-methylphenyl)-λ4-sulfanyl] 2,3,4,5,6-pentafluorobenzenesulfonate?
[(4-fluorophenyl)-bis(4-methylphenyl)-λ4-sulfanyl] 2,3,4,5,6-pentafluorobenzenesulfonate has a molecular weight of 556.55 g/mol, XLogP of 7.74, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(4-fluorophenyl)-bis(4-methylphenyl)-λ4-sulfanyl] 2,3,4,5,6-pentafluorobenzenesulfonate is sourced from PubChem (CID 139997930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).