[bis(4-ethoxyphenyl)-(4-fluorophenyl)-λ4-sulfanyl] 4-(trifluoromethyl)benzenesulfonate

C29H26F4O5S2 — CID 139997911

IUPAC[bis(4-ethoxyphenyl)-(4-fluorophenyl)-λ4-sulfanyl] 4-(trifluoromethyl)benzenesulfonate
SMILESCCOc1ccc(S(OS(=O)(=O)c2ccc(C(F)(F)F)cc2)(c2ccc(F)cc2)c2ccc(OCC)cc2)cc1
InChIInChI=1S/C29H26F4O5S2/c1-3-36-23-9-17-26(18-10-23)39(25-15-7-22(30)8-16-25,27-19-11-24(12-20-27)37-4-2)38-40(34,35)28-13-5-21(6-14-28)29(31,32)33/h5-20H,3-4H2,1-2H3
InChIKeyGBJUKWMLDBFQQP-UHFFFAOYSA-N
MW594.65 g/mol
LogP8.24
Rot. Bonds10

About [bis(4-ethoxyphenyl)-(4-fluorophenyl)-λ4-sulfanyl] 4-(trifluoromethyl)benzenesulfonate

[bis(4-ethoxyphenyl)-(4-fluorophenyl)-λ4-sulfanyl] 4-(trifluoromethyl)benzenesulfonate (PubChem CID 139997911) has the molecular formula C29H26F4O5S2 and a molecular weight of 594.65 g/mol. Its IUPAC name is [bis(4-ethoxyphenyl)-(4-fluorophenyl)-λ4-sulfanyl] 4-(trifluoromethyl)benzenesulfonate.

Molecular Properties

Compound Name[bis(4-ethoxyphenyl)-(4-fluorophenyl)-λ4-sulfanyl] 4-(trifluoromethyl)benzenesulfonate
PubChem CID139997911
Molecular FormulaC29H26F4O5S2
Molecular Weight594.65 g/mol
Exact Mass594.12
IUPAC Name[bis(4-ethoxyphenyl)-(4-fluorophenyl)-λ4-sulfanyl] 4-(trifluoromethyl)benzenesulfonate
SMILESCCOc1ccc(S(OS(=O)(=O)c2ccc(C(F)(F)F)cc2)(c2ccc(F)cc2)c2ccc(OCC)cc2)cc1
InChIInChI=1S/C29H26F4O5S2/c1-3-36-23-9-17-26(18-10-23)39(25-15-7-22(30)8-16-25,27-19-11-24(12-20-27)37-4-2)38-40(34,35)28-13-5-21(6-14-28)29(31,32)33/h5-20H,3-4H2,1-2H3
InChIKeyGBJUKWMLDBFQQP-UHFFFAOYSA-N
XLogP8.24
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500594.65
LogP ≤ 58.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-Methyl-4-[(4-phenoxyphenyl)sulfonyl]benzene
CID 759355
1-Methyl-3-{4-[(4-methylphenyl)sulfonyl]phenoxy}benzene
CID 786799
N-{[4-(Benzyloxy)phenyl](methyl)-lambda4-sulfanylidene}-4-methylbenzenesulfonamide
CID 9583267
Oxirane, 2-methyl-2-((4-((4-(phenylmethoxy)phenyl)sulfonyl)phenoxy)methyl)-
CID 11718506
1-(Trifluoromethylsulfonyl)-4-[[4-(trifluoromethylsulfonyl)phenoxy]methyl]benzene
CID 9846486
4-Trifluoromethylthiobenzyl 4-trifluoromethylsulfonylphenyl ether
CID 18185327
US9771320, Example 127
CID 118220718
(4-Phenoxyphenyl)diphenylsulfonium triflate
CID 16213833
2-(4-Cyclohexyloxy-Benzenesulfonyl)-1,3,5-Trimethyl-Benzene
CID 71561954
4-(Trifluoromethyl)phenyl 4-methoxyphenyl sulfoxide
CID 85808145
1-(2-Fluoroethoxy)-4-(2-(4-(methylsulfonyl)phenyl)-1-phenylhex-1-enyl)benzene
CID 49864411
Bis[4-(4-fluorophenylsulfonyl)phenyl] ether
CID 20391979

Frequently Asked Questions

What is the IUPAC name of [bis(4-ethoxyphenyl)-(4-fluorophenyl)-λ4-sulfanyl] 4-(trifluoromethyl)benzenesulfonate?
The IUPAC name of [bis(4-ethoxyphenyl)-(4-fluorophenyl)-λ4-sulfanyl] 4-(trifluoromethyl)benzenesulfonate (CID 139997911) is [bis(4-ethoxyphenyl)-(4-fluorophenyl)-λ4-sulfanyl] 4-(trifluoromethyl)benzenesulfonate.
What is the SMILES notation for [bis(4-ethoxyphenyl)-(4-fluorophenyl)-λ4-sulfanyl] 4-(trifluoromethyl)benzenesulfonate?
The canonical SMILES for [bis(4-ethoxyphenyl)-(4-fluorophenyl)-λ4-sulfanyl] 4-(trifluoromethyl)benzenesulfonate is CCOc1ccc(S(OS(=O)(=O)c2ccc(C(F)(F)F)cc2)(c2ccc(F)cc2)c2ccc(OCC)cc2)cc1.
What is the InChIKey of [bis(4-ethoxyphenyl)-(4-fluorophenyl)-λ4-sulfanyl] 4-(trifluoromethyl)benzenesulfonate?
The InChIKey is GBJUKWMLDBFQQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26F4O5S2/c1-3-36-23-9-17-26(18-10-23)39(25-15-7-22(30)8-16-25,27-19-11-24(12-20-27)37-4-2)38-40(34,35)28-13-5-21(6-14-28)29(31,32)33/h5-20H,3-4H2,1-2H3.
What are the key properties of [bis(4-ethoxyphenyl)-(4-fluorophenyl)-λ4-sulfanyl] 4-(trifluoromethyl)benzenesulfonate?
[bis(4-ethoxyphenyl)-(4-fluorophenyl)-λ4-sulfanyl] 4-(trifluoromethyl)benzenesulfonate has a molecular weight of 594.65 g/mol, XLogP of 8.24, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [bis(4-ethoxyphenyl)-(4-fluorophenyl)-λ4-sulfanyl] 4-(trifluoromethyl)benzenesulfonate is sourced from PubChem (CID 139997911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).