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

C36H25F9O6S3 — CID 153325716

IUPAC[[4-[4-(4-methoxybenzoyl)phenyl]sulfinylphenyl]-diphenyl-λ4-sulfanyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
SMILESCOc1ccc(C(=O)c2ccc(S(=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/C36H25F9O6S3/c1-50-26-16-12-24(13-17-26)32(46)25-14-18-27(19-15-25)52(47)28-20-22-31(23-21-28)53(29-8-4-2-5-9-29,30-10-6-3-7-11-30)51-54(48,49)36(44,45)34(39,40)33(37,38)35(41,42)43/h2-23H,1H3
InChIKeyWHHNZZLNUIEZKD-UHFFFAOYSA-N
MW820.77 g/mol
LogP10.06
Rot. Bonds13

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

[[4-[4-(4-methoxybenzoyl)phenyl]sulfinylphenyl]-diphenyl-λ4-sulfanyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate (PubChem CID 153325716) has the molecular formula C36H25F9O6S3 and a molecular weight of 820.77 g/mol. Its IUPAC name is [[4-[4-(4-methoxybenzoyl)phenyl]sulfinylphenyl]-diphenyl-λ4-sulfanyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate.

Molecular Properties

Compound Name[[4-[4-(4-methoxybenzoyl)phenyl]sulfinylphenyl]-diphenyl-λ4-sulfanyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
PubChem CID153325716
Molecular FormulaC36H25F9O6S3
Molecular Weight820.77 g/mol
Exact Mass820.07
IUPAC Name[[4-[4-(4-methoxybenzoyl)phenyl]sulfinylphenyl]-diphenyl-λ4-sulfanyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
SMILESCOc1ccc(C(=O)c2ccc(S(=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/C36H25F9O6S3/c1-50-26-16-12-24(13-17-26)32(46)25-14-18-27(19-15-25)52(47)28-20-22-31(23-21-28)53(29-8-4-2-5-9-29,30-10-6-3-7-11-30)51-54(48,49)36(44,45)34(39,40)33(37,38)35(41,42)43/h2-23H,1H3
InChIKeyWHHNZZLNUIEZKD-UHFFFAOYSA-N
XLogP10.06
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500820.77
LogP ≤ 510.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [[4-[4-(4-methoxybenzoyl)phenyl]sulfinylphenyl]-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
1-(4-Hydroxyphenyl)-3-(4-methoxyphenyl)-3-[(4-methylphenyl)sulfonyl]-1-propanone
CID 2888409
1-(4-Methoxyphenyl)-3-[(4-methylphenyl)sulfonyl]-1-propanone
CID 3552700
(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-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
[4-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]phenyl] 4-methylbenzenesulfonate
CID 17386914
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

Frequently Asked Questions

What is the IUPAC name of [[4-[4-(4-methoxybenzoyl)phenyl]sulfinylphenyl]-diphenyl-λ4-sulfanyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate?
The IUPAC name of [[4-[4-(4-methoxybenzoyl)phenyl]sulfinylphenyl]-diphenyl-λ4-sulfanyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate (CID 153325716) is [[4-[4-(4-methoxybenzoyl)phenyl]sulfinylphenyl]-diphenyl-λ4-sulfanyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate.
What is the SMILES notation for [[4-[4-(4-methoxybenzoyl)phenyl]sulfinylphenyl]-diphenyl-λ4-sulfanyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate?
The canonical SMILES for [[4-[4-(4-methoxybenzoyl)phenyl]sulfinylphenyl]-diphenyl-λ4-sulfanyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate is COc1ccc(C(=O)c2ccc(S(=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-methoxybenzoyl)phenyl]sulfinylphenyl]-diphenyl-λ4-sulfanyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate?
The InChIKey is WHHNZZLNUIEZKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H25F9O6S3/c1-50-26-16-12-24(13-17-26)32(46)25-14-18-27(19-15-25)52(47)28-20-22-31(23-21-28)53(29-8-4-2-5-9-29,30-10-6-3-7-11-30)51-54(48,49)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-methoxybenzoyl)phenyl]sulfinylphenyl]-diphenyl-λ4-sulfanyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate?
[[4-[4-(4-methoxybenzoyl)phenyl]sulfinylphenyl]-diphenyl-λ4-sulfanyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate has a molecular weight of 820.77 g/mol, XLogP of 10.06, 13 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [[4-[4-(4-methoxybenzoyl)phenyl]sulfinylphenyl]-diphenyl-λ4-sulfanyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate is sourced from PubChem (CID 153325716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).