[(4-methylsulfanylphenyl)-diphenyl-λ4-sulfanyl] 2,3,4,5,6-pentafluorobenzenesulfonate

C25H17F5O3S3 — CID 140512560

IUPAC[(4-methylsulfanylphenyl)-diphenyl-λ4-sulfanyl] 2,3,4,5,6-pentafluorobenzenesulfonate
SMILESCSc1ccc(S(OS(=O)(=O)c2c(F)c(F)c(F)c(F)c2F)(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C25H17F5O3S3/c1-34-16-12-14-19(15-13-16)35(17-8-4-2-5-9-17,18-10-6-3-7-11-18)33-36(31,32)25-23(29)21(27)20(26)22(28)24(25)30/h2-15H,1H3
InChIKeyDSVIQMZMLQQMQE-UHFFFAOYSA-N
MW556.60 g/mol
LogP7.71
Rot. Bonds7

About [(4-methylsulfanylphenyl)-diphenyl-λ4-sulfanyl] 2,3,4,5,6-pentafluorobenzenesulfonate

[(4-methylsulfanylphenyl)-diphenyl-λ4-sulfanyl] 2,3,4,5,6-pentafluorobenzenesulfonate (PubChem CID 140512560) has the molecular formula C25H17F5O3S3 and a molecular weight of 556.60 g/mol. Its IUPAC name is [(4-methylsulfanylphenyl)-diphenyl-λ4-sulfanyl] 2,3,4,5,6-pentafluorobenzenesulfonate.

Molecular Properties

Compound Name[(4-methylsulfanylphenyl)-diphenyl-λ4-sulfanyl] 2,3,4,5,6-pentafluorobenzenesulfonate
PubChem CID140512560
Molecular FormulaC25H17F5O3S3
Molecular Weight556.60 g/mol
Exact Mass556.03
IUPAC Name[(4-methylsulfanylphenyl)-diphenyl-λ4-sulfanyl] 2,3,4,5,6-pentafluorobenzenesulfonate
SMILESCSc1ccc(S(OS(=O)(=O)c2c(F)c(F)c(F)c(F)c2F)(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C25H17F5O3S3/c1-34-16-12-14-19(15-13-16)35(17-8-4-2-5-9-17,18-10-6-3-7-11-18)33-36(31,32)25-23(29)21(27)20(26)22(28)24(25)30/h2-15H,1H3
InChIKeyDSVIQMZMLQQMQE-UHFFFAOYSA-N
XLogP7.71
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.60
LogP ≤ 57.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

[phenyl-bis[4-(trifluoromethyl)phenyl]-λ4-sulfanyl] 2,3,4,5,6-pentafluorobenzenesulfonate
CID 87483034
[tris(4-fluorophenyl)-λ4-sulfanyl] 2,3,4,5,6-pentafluorobenzenesulfonate
CID 139997886
[(2-methylphenyl)-diphenyl-λ4-sulfanyl] 2,3,4,5,6-pentafluorobenzenesulfonate
CID 87484191
[tris(4-tert-butylphenyl)-λ4-sulfanyl] 2,3,4,5,6-pentafluorobenzenesulfonate
CID 87832226
[(4-fluorophenyl)-bis(4-methylphenyl)-λ4-sulfanyl] 2,3,4,5,6-pentafluorobenzenesulfonate
CID 139997930
tert-butyl 2-[3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]-4-[(2,3,4,5,6-pentafluorophenyl)sulfonyloxy-diphenyl-λ4-sulfanyl]phenoxy]acetate
CID 87491648
[phenyl-bis[4-(trifluoromethyl)phenyl]-λ4-sulfanyl] 4-(trifluoromethyl)benzenesulfonate
CID 87484672
[(4-methylphenyl)-diphenyl-λ4-sulfanyl] 2,4-difluorobenzenesulfonate
CID 87459274
[tris(4-methylphenyl)-λ4-sulfanyl] 2-fluorobenzenesulfonate
CID 87460415
[(4-methoxyphenyl)-bis(3-methylsulfanylphenyl)-λ4-sulfanyl] trifluoromethanesulfonate
CID 178004081
(triphenyl-λ4-sulfanyl) naphthalene-2-sulfonate
CID 87177204
(triphenyl-λ4-sulfanyl) trifluoromethanesulfonate
CID 141079280

Frequently Asked Questions

What is the IUPAC name of [(4-methylsulfanylphenyl)-diphenyl-λ4-sulfanyl] 2,3,4,5,6-pentafluorobenzenesulfonate?
The IUPAC name of [(4-methylsulfanylphenyl)-diphenyl-λ4-sulfanyl] 2,3,4,5,6-pentafluorobenzenesulfonate (CID 140512560) is [(4-methylsulfanylphenyl)-diphenyl-λ4-sulfanyl] 2,3,4,5,6-pentafluorobenzenesulfonate.
What is the SMILES notation for [(4-methylsulfanylphenyl)-diphenyl-λ4-sulfanyl] 2,3,4,5,6-pentafluorobenzenesulfonate?
The canonical SMILES for [(4-methylsulfanylphenyl)-diphenyl-λ4-sulfanyl] 2,3,4,5,6-pentafluorobenzenesulfonate is CSc1ccc(S(OS(=O)(=O)c2c(F)c(F)c(F)c(F)c2F)(c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of [(4-methylsulfanylphenyl)-diphenyl-λ4-sulfanyl] 2,3,4,5,6-pentafluorobenzenesulfonate?
The InChIKey is DSVIQMZMLQQMQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H17F5O3S3/c1-34-16-12-14-19(15-13-16)35(17-8-4-2-5-9-17,18-10-6-3-7-11-18)33-36(31,32)25-23(29)21(27)20(26)22(28)24(25)30/h2-15H,1H3.
What are the key properties of [(4-methylsulfanylphenyl)-diphenyl-λ4-sulfanyl] 2,3,4,5,6-pentafluorobenzenesulfonate?
[(4-methylsulfanylphenyl)-diphenyl-λ4-sulfanyl] 2,3,4,5,6-pentafluorobenzenesulfonate has a molecular weight of 556.60 g/mol, XLogP of 7.71, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(4-methylsulfanylphenyl)-diphenyl-λ4-sulfanyl] 2,3,4,5,6-pentafluorobenzenesulfonate is sourced from PubChem (CID 140512560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).