[bis(4-fluorophenyl)-(4-methoxyphenyl)-λ4-sulfanyl] 4-methylbenzenesulfonate

C26H22F2O4S2 — CID 139997928

IUPAC[bis(4-fluorophenyl)-(4-methoxyphenyl)-λ4-sulfanyl] 4-methylbenzenesulfonate
SMILESCOc1ccc(S(OS(=O)(=O)c2ccc(C)cc2)(c2ccc(F)cc2)c2ccc(F)cc2)cc1
InChIInChI=1S/C26H22F2O4S2/c1-19-3-11-26(12-4-19)34(29,30)32-33(23-13-5-20(27)6-14-23,24-15-7-21(28)8-16-24)25-17-9-22(31-2)10-18-25/h3-18H,1-2H3
InChIKeyZDJRSPNPKCDVBV-UHFFFAOYSA-N
MW500.59 g/mol
LogP6.88
Rot. Bonds7

About [bis(4-fluorophenyl)-(4-methoxyphenyl)-λ4-sulfanyl] 4-methylbenzenesulfonate

[bis(4-fluorophenyl)-(4-methoxyphenyl)-λ4-sulfanyl] 4-methylbenzenesulfonate (PubChem CID 139997928) has the molecular formula C26H22F2O4S2 and a molecular weight of 500.59 g/mol. Its IUPAC name is [bis(4-fluorophenyl)-(4-methoxyphenyl)-λ4-sulfanyl] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[bis(4-fluorophenyl)-(4-methoxyphenyl)-λ4-sulfanyl] 4-methylbenzenesulfonate
PubChem CID139997928
Molecular FormulaC26H22F2O4S2
Molecular Weight500.59 g/mol
Exact Mass500.09
IUPAC Name[bis(4-fluorophenyl)-(4-methoxyphenyl)-λ4-sulfanyl] 4-methylbenzenesulfonate
SMILESCOc1ccc(S(OS(=O)(=O)c2ccc(C)cc2)(c2ccc(F)cc2)c2ccc(F)cc2)cc1
InChIInChI=1S/C26H22F2O4S2/c1-19-3-11-26(12-4-19)34(29,30)32-33(23-13-5-20(27)6-14-23,24-15-7-21(28)8-16-24)25-17-9-22(31-2)10-18-25/h3-18H,1-2H3
InChIKeyZDJRSPNPKCDVBV-UHFFFAOYSA-N
XLogP6.88
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.59
LogP ≤ 56.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[(4-fluorophenyl)-bis(4-methylphenyl)-λ4-sulfanyl] 2,3,4,5,6-pentafluorobenzenesulfonate
CID 139997930
[4-(triphenyl-λ4-sulfanyl)oxysulfonylphenyl] 4-methylbenzenesulfonate
CID 15475942
N-(4-fluorophenyl)-N-[(4-methoxyphenyl)methyl]-4-methylbenzenesulfonamide
CID 35766206
4-fluoro-N-[(1S)-1-(4-methoxyphenyl)ethyl]-N-(4-methylphenyl)benzenesulfonamide
CID 93207194
[tris(4-methylphenyl)-λ4-sulfanyl] 2-fluorobenzenesulfonate
CID 87460415
[(4-methylphenyl)-diphenyl-λ4-sulfanyl] 2,4-difluorobenzenesulfonate
CID 87459274
[tris(4-fluorophenyl)-λ4-sulfanyl] 2,3,4,5,6-pentafluorobenzenesulfonate
CID 139997886
1-(113C)methoxy-4-methylbenzene
CID 166176950
(4-methylphenyl)sulfonyl sulfate
CID 23103740
1-[4-(4-methoxyphenoxy)phenyl]sulfonyl-4-methylbenzene;1-[4-[4-(4-methoxyphenyl)phenoxy]phenyl]sulfonyl-4-methylbenzene;1-[4-[4-(4-methoxyphenyl)sulfonylphenoxy]phenyl]sulfonyl-4-methylbenzene
CID 158042386
1-[(E)-2-(4-methoxyphenyl)ethenyl]sulfonyl-4-methylbenzene
CID 13140763
1-(4-methoxyphenyl)propyl 4-methylbenzenesulfonate
CID 159505591

Frequently Asked Questions

What is the IUPAC name of [bis(4-fluorophenyl)-(4-methoxyphenyl)-λ4-sulfanyl] 4-methylbenzenesulfonate?
The IUPAC name of [bis(4-fluorophenyl)-(4-methoxyphenyl)-λ4-sulfanyl] 4-methylbenzenesulfonate (CID 139997928) is [bis(4-fluorophenyl)-(4-methoxyphenyl)-λ4-sulfanyl] 4-methylbenzenesulfonate.
What is the SMILES notation for [bis(4-fluorophenyl)-(4-methoxyphenyl)-λ4-sulfanyl] 4-methylbenzenesulfonate?
The canonical SMILES for [bis(4-fluorophenyl)-(4-methoxyphenyl)-λ4-sulfanyl] 4-methylbenzenesulfonate is COc1ccc(S(OS(=O)(=O)c2ccc(C)cc2)(c2ccc(F)cc2)c2ccc(F)cc2)cc1.
What is the InChIKey of [bis(4-fluorophenyl)-(4-methoxyphenyl)-λ4-sulfanyl] 4-methylbenzenesulfonate?
The InChIKey is ZDJRSPNPKCDVBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22F2O4S2/c1-19-3-11-26(12-4-19)34(29,30)32-33(23-13-5-20(27)6-14-23,24-15-7-21(28)8-16-24)25-17-9-22(31-2)10-18-25/h3-18H,1-2H3.
What are the key properties of [bis(4-fluorophenyl)-(4-methoxyphenyl)-λ4-sulfanyl] 4-methylbenzenesulfonate?
[bis(4-fluorophenyl)-(4-methoxyphenyl)-λ4-sulfanyl] 4-methylbenzenesulfonate has a molecular weight of 500.59 g/mol, XLogP of 6.88, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [bis(4-fluorophenyl)-(4-methoxyphenyl)-λ4-sulfanyl] 4-methylbenzenesulfonate is sourced from PubChem (CID 139997928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).