[[4-[4-(4-methoxyphenyl)benzoyl]phenyl]-diphenyl-λ4-sulfanyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate

C36H25F9O5S2 — CID 142331760

IUPAC[[4-[4-(4-methoxyphenyl)benzoyl]phenyl]-diphenyl-λ4-sulfanyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
SMILESCOc1ccc(-c2ccc(C(=O)c3ccc(S(OS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)(c4ccccc4)c4ccccc4)cc3)cc2)cc1
InChIInChI=1S/C36H25F9O5S2/c1-49-28-20-16-25(17-21-28)24-12-14-26(15-13-24)32(46)27-18-22-31(23-19-27)51(29-8-4-2-5-9-29,30-10-6-3-7-11-30)50-52(47,48)36(44,45)34(39,40)33(37,38)35(41,42)43/h2-23H,1H3
InChIKeyAUYLENLYAMREOA-UHFFFAOYSA-N
MW772.71 g/mol
LogP10.56
Rot. Bonds12

About [[4-[4-(4-methoxyphenyl)benzoyl]phenyl]-diphenyl-λ4-sulfanyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate

[[4-[4-(4-methoxyphenyl)benzoyl]phenyl]-diphenyl-λ4-sulfanyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate (PubChem CID 142331760) has the molecular formula C36H25F9O5S2 and a molecular weight of 772.71 g/mol. Its IUPAC name is [[4-[4-(4-methoxyphenyl)benzoyl]phenyl]-diphenyl-λ4-sulfanyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate.

Molecular Properties

Compound Name[[4-[4-(4-methoxyphenyl)benzoyl]phenyl]-diphenyl-λ4-sulfanyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
PubChem CID142331760
Molecular FormulaC36H25F9O5S2
Molecular Weight772.71 g/mol
Exact Mass772.10
IUPAC Name[[4-[4-(4-methoxyphenyl)benzoyl]phenyl]-diphenyl-λ4-sulfanyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
SMILESCOc1ccc(-c2ccc(C(=O)c3ccc(S(OS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)(c4ccccc4)c4ccccc4)cc3)cc2)cc1
InChIInChI=1S/C36H25F9O5S2/c1-49-28-20-16-25(17-21-28)24-12-14-26(15-13-24)32(46)27-18-22-31(23-19-27)51(29-8-4-2-5-9-29,30-10-6-3-7-11-30)50-52(47,48)36(44,45)34(39,40)33(37,38)35(41,42)43/h2-23H,1H3
InChIKeyAUYLENLYAMREOA-UHFFFAOYSA-N
XLogP10.56
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500772.71
LogP ≤ 510.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [[4-[4-(4-methoxyphenyl)benzoyl]phenyl]-diphenyl-λ4-sulfanyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate with MolForge

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Related Compounds

3-(Benzenesulfonyl)-3-(4-methoxyphenyl)-1-phenyl-1-propanone
CID 3135155
3-(4-Methoxyphenyl)-3-(4-methylphenyl)sulfonyl-1-phenyl-1-propanone
CID 2884084
(E)-3-(4-Methoxyphenyl)-1-(4-(methylsulfonyl)phenyl)-2-phenylprop-2-en-1-one
CID 46934099
(Z)-3-(4-Methoxyphenyl)-1-(4-(methylsulfonyl)phenyl)-2-phenylprop-2-en-1-one
CID 46934100
1-[4-[(E)-3,3,3-trifluoro-1-(4-methoxyphenyl)sulfonylprop-1-enyl]phenyl]ethanone
CID 168271698
1-(4-Fluorophenyl)-3-(4-methoxyphenyl)-3-(phenylsulfonyl)propan-1-one
CID 2885001
1-(4-Methoxyphenyl)-3-[(4-methylphenyl)sulfonyl]-3-[4-(propan-2-yl)phenyl]propan-1-one
CID 2884293
1-[2-[4-(4-Methoxyphenyl)phenyl]sulfonylphenyl]-2-methylsulfonylethanone
CID 145975902
1-[2-[4-(4-Methoxyphenyl)phenyl]sulfanylphenyl]-2-methylsulfonylethanone
CID 145976989
[(2R,3S)-3-(4-methoxyphenyl)-4-(4-methylphenyl)sulfonyl-5-(trifluoromethyl)-2,3-dihydrofuran-2-yl]-phenylmethanone
CID 59052670
(2S)-2-[2,2-bis(benzenesulfonyl)ethyl]-2-fluoro-6-methoxy-3,4-dihydronaphthalen-1-one
CID 134962252
4,4-Bis(benzenesulfonyl)-4-fluoro-1-(4-methoxyphenyl)-3-phenylbutan-1-one
CID 135060809

Frequently Asked Questions

What is the IUPAC name of [[4-[4-(4-methoxyphenyl)benzoyl]phenyl]-diphenyl-λ4-sulfanyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate?
The IUPAC name of [[4-[4-(4-methoxyphenyl)benzoyl]phenyl]-diphenyl-λ4-sulfanyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate (CID 142331760) is [[4-[4-(4-methoxyphenyl)benzoyl]phenyl]-diphenyl-λ4-sulfanyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate.
What is the SMILES notation for [[4-[4-(4-methoxyphenyl)benzoyl]phenyl]-diphenyl-λ4-sulfanyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate?
The canonical SMILES for [[4-[4-(4-methoxyphenyl)benzoyl]phenyl]-diphenyl-λ4-sulfanyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate is COc1ccc(-c2ccc(C(=O)c3ccc(S(OS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)(c4ccccc4)c4ccccc4)cc3)cc2)cc1.
What is the InChIKey of [[4-[4-(4-methoxyphenyl)benzoyl]phenyl]-diphenyl-λ4-sulfanyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate?
The InChIKey is AUYLENLYAMREOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H25F9O5S2/c1-49-28-20-16-25(17-21-28)24-12-14-26(15-13-24)32(46)27-18-22-31(23-19-27)51(29-8-4-2-5-9-29,30-10-6-3-7-11-30)50-52(47,48)36(44,45)34(39,40)33(37,38)35(41,42)43/h2-23H,1H3.
What are the key properties of [[4-[4-(4-methoxyphenyl)benzoyl]phenyl]-diphenyl-λ4-sulfanyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate?
[[4-[4-(4-methoxyphenyl)benzoyl]phenyl]-diphenyl-λ4-sulfanyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate has a molecular weight of 772.71 g/mol, XLogP of 10.56, 12 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [[4-[4-(4-methoxyphenyl)benzoyl]phenyl]-diphenyl-λ4-sulfanyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate is sourced from PubChem (CID 142331760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).