[4-[4-[1,1,1,3,3,3-hexafluoro-2-[4-(4-methylsulfonylphenoxy)phenyl]propan-2-yl]phenoxy]phenyl]-[4-[4-methyl-3-[3-(trioxidanylsulfanyl)benzoyl]phenyl]phenyl]methanone

C49H34F6O9S2 — CID 58795329

IUPAC[4-[4-[1,1,1,3,3,3-hexafluoro-2-[4-(4-methylsulfonylphenoxy)phenyl]propan-2-yl]phenoxy]phenyl]-[4-[4-methyl-3-[3-(trioxidanylsulfanyl)benzoyl]phenyl]phenyl]methanone
SMILESCc1ccc(-c2ccc(C(=O)c3ccc(Oc4ccc(C(c5ccc(Oc6ccc(S(C)(=O)=O)cc6)cc5)(C(F)(F)F)C(F)(F)F)cc4)cc3)cc2)cc1C(=O)c1cccc(SOOO)c1
InChIInChI=1S/C49H34F6O9S2/c1-30-6-7-34(29-44(30)46(57)35-4-3-5-42(28-35)65-64-63-58)31-8-10-32(11-9-31)45(56)33-12-18-38(19-13-33)61-39-20-14-36(15-21-39)47(48(50,51)52,49(53,54)55)37-16-22-40(23-17-37)62-41-24-26-43(27-25-41)66(2,59)60/h3-29,58H,1-2H3
InChIKeyZTEJXMUACWXNIJ-UHFFFAOYSA-N
MW944.92 g/mol
LogP12.95
Rot. Bonds15

About [4-[4-[1,1,1,3,3,3-hexafluoro-2-[4-(4-methylsulfonylphenoxy)phenyl]propan-2-yl]phenoxy]phenyl]-[4-[4-methyl-3-[3-(trioxidanylsulfanyl)benzoyl]phenyl]phenyl]methanone

[4-[4-[1,1,1,3,3,3-hexafluoro-2-[4-(4-methylsulfonylphenoxy)phenyl]propan-2-yl]phenoxy]phenyl]-[4-[4-methyl-3-[3-(trioxidanylsulfanyl)benzoyl]phenyl]phenyl]methanone (PubChem CID 58795329) has the molecular formula C49H34F6O9S2 and a molecular weight of 944.92 g/mol. Its IUPAC name is [4-[4-[1,1,1,3,3,3-hexafluoro-2-[4-(4-methylsulfonylphenoxy)phenyl]propan-2-yl]phenoxy]phenyl]-[4-[4-methyl-3-[3-(trioxidanylsulfanyl)benzoyl]phenyl]phenyl]methanone.

Molecular Properties

Compound Name[4-[4-[1,1,1,3,3,3-hexafluoro-2-[4-(4-methylsulfonylphenoxy)phenyl]propan-2-yl]phenoxy]phenyl]-[4-[4-methyl-3-[3-(trioxidanylsulfanyl)benzoyl]phenyl]phenyl]methanone
PubChem CID58795329
Molecular FormulaC49H34F6O9S2
Molecular Weight944.92 g/mol
Exact Mass944.15
IUPAC Name[4-[4-[1,1,1,3,3,3-hexafluoro-2-[4-(4-methylsulfonylphenoxy)phenyl]propan-2-yl]phenoxy]phenyl]-[4-[4-methyl-3-[3-(trioxidanylsulfanyl)benzoyl]phenyl]phenyl]methanone
SMILESCc1ccc(-c2ccc(C(=O)c3ccc(Oc4ccc(C(c5ccc(Oc6ccc(S(C)(=O)=O)cc6)cc5)(C(F)(F)F)C(F)(F)F)cc4)cc3)cc2)cc1C(=O)c1cccc(SOOO)c1
InChIInChI=1S/C49H34F6O9S2/c1-30-6-7-34(29-44(30)46(57)35-4-3-5-42(28-35)65-64-63-58)31-8-10-32(11-9-31)45(56)33-12-18-38(19-13-33)61-39-20-14-36(15-21-39)47(48(50,51)52,49(53,54)55)37-16-22-40(23-17-37)62-41-24-26-43(27-25-41)66(2,59)60/h3-29,58H,1-2H3
InChIKeyZTEJXMUACWXNIJ-UHFFFAOYSA-N
XLogP12.95
TPSA125.43 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds15
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500944.92
LogP ≤ 512.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}

Analyze [4-[4-[1,1,1,3,3,3-hexafluoro-2-[4-(4-methylsulfonylphenoxy)phenyl]propan-2-yl]phenoxy]phenyl]-[4-[4-methyl-3-[3-(trioxidanylsulfanyl)benzoyl]phenyl]phenyl]methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [4-[4-[1,1,1,3,3,3-hexafluoro-2-[4-(4-methylsulfonylphenoxy)phenyl]propan-2-yl]phenoxy]phenyl]-[4-[4-methyl-3-[3-(trioxidanylsulfanyl)benzoyl]phenyl]phenyl]methanone?
The IUPAC name of [4-[4-[1,1,1,3,3,3-hexafluoro-2-[4-(4-methylsulfonylphenoxy)phenyl]propan-2-yl]phenoxy]phenyl]-[4-[4-methyl-3-[3-(trioxidanylsulfanyl)benzoyl]phenyl]phenyl]methanone (CID 58795329) is [4-[4-[1,1,1,3,3,3-hexafluoro-2-[4-(4-methylsulfonylphenoxy)phenyl]propan-2-yl]phenoxy]phenyl]-[4-[4-methyl-3-[3-(trioxidanylsulfanyl)benzoyl]phenyl]phenyl]methanone.
What is the SMILES notation for [4-[4-[1,1,1,3,3,3-hexafluoro-2-[4-(4-methylsulfonylphenoxy)phenyl]propan-2-yl]phenoxy]phenyl]-[4-[4-methyl-3-[3-(trioxidanylsulfanyl)benzoyl]phenyl]phenyl]methanone?
The canonical SMILES for [4-[4-[1,1,1,3,3,3-hexafluoro-2-[4-(4-methylsulfonylphenoxy)phenyl]propan-2-yl]phenoxy]phenyl]-[4-[4-methyl-3-[3-(trioxidanylsulfanyl)benzoyl]phenyl]phenyl]methanone is Cc1ccc(-c2ccc(C(=O)c3ccc(Oc4ccc(C(c5ccc(Oc6ccc(S(C)(=O)=O)cc6)cc5)(C(F)(F)F)C(F)(F)F)cc4)cc3)cc2)cc1C(=O)c1cccc(SOOO)c1.
What is the InChIKey of [4-[4-[1,1,1,3,3,3-hexafluoro-2-[4-(4-methylsulfonylphenoxy)phenyl]propan-2-yl]phenoxy]phenyl]-[4-[4-methyl-3-[3-(trioxidanylsulfanyl)benzoyl]phenyl]phenyl]methanone?
The InChIKey is ZTEJXMUACWXNIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H34F6O9S2/c1-30-6-7-34(29-44(30)46(57)35-4-3-5-42(28-35)65-64-63-58)31-8-10-32(11-9-31)45(56)33-12-18-38(19-13-33)61-39-20-14-36(15-21-39)47(48(50,51)52,49(53,54)55)37-16-22-40(23-17-37)62-41-24-26-43(27-25-41)66(2,59)60/h3-29,58H,1-2H3.
What are the key properties of [4-[4-[1,1,1,3,3,3-hexafluoro-2-[4-(4-methylsulfonylphenoxy)phenyl]propan-2-yl]phenoxy]phenyl]-[4-[4-methyl-3-[3-(trioxidanylsulfanyl)benzoyl]phenyl]phenyl]methanone?
[4-[4-[1,1,1,3,3,3-hexafluoro-2-[4-(4-methylsulfonylphenoxy)phenyl]propan-2-yl]phenoxy]phenyl]-[4-[4-methyl-3-[3-(trioxidanylsulfanyl)benzoyl]phenyl]phenyl]methanone has a molecular weight of 944.92 g/mol, XLogP of 12.95, 15 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-[1,1,1,3,3,3-hexafluoro-2-[4-(4-methylsulfonylphenoxy)phenyl]propan-2-yl]phenoxy]phenyl]-[4-[4-methyl-3-[3-(trioxidanylsulfanyl)benzoyl]phenyl]phenyl]methanone is sourced from PubChem (CID 58795329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).