5-[4-[4-[1,1,1,3,3,3-hexafluoro-2-[4-[4-(4-fluorobenzoyl)phenoxy]phenyl]propan-2-yl]phenoxy]-3-(trioxidanylsulfanyl)benzoyl]-2-(4-methylphenoxy)benzenesulfonic acid

C48H31F7O11S2 — CID 58750520

IUPAC5-[4-[4-[1,1,1,3,3,3-hexafluoro-2-[4-[4-(4-fluorobenzoyl)phenoxy]phenyl]propan-2-yl]phenoxy]-3-(trioxidanylsulfanyl)benzoyl]-2-(4-methylphenoxy)benzenesulfonic acid
SMILESCc1ccc(Oc2ccc(C(=O)c3ccc(Oc4ccc(C(c5ccc(Oc6ccc(C(=O)c7ccc(F)cc7)cc6)cc5)(C(F)(F)F)C(F)(F)F)cc4)c(SOOO)c3)cc2S(=O)(=O)O)cc1
InChIInChI=1S/C48H31F7O11S2/c1-28-2-16-38(17-3-28)64-41-25-9-32(27-43(41)68(59,60)61)45(57)31-8-24-40(42(26-31)67-66-65-58)63-39-22-12-34(13-23-39)46(47(50,51)52,48(53,54)55)33-10-20-37(21-11-33)62-36-18-6-30(7-19-36)44(56)29-4-14-35(49)15-5-29/h2-27,58H,1H3,(H,59,60,61)
InChIKeyRKCRZFHFKAUBMJ-UHFFFAOYSA-N
MW980.88 g/mol
LogP13.06
Rot. Bonds16

About 5-[4-[4-[1,1,1,3,3,3-hexafluoro-2-[4-[4-(4-fluorobenzoyl)phenoxy]phenyl]propan-2-yl]phenoxy]-3-(trioxidanylsulfanyl)benzoyl]-2-(4-methylphenoxy)benzenesulfonic acid

5-[4-[4-[1,1,1,3,3,3-hexafluoro-2-[4-[4-(4-fluorobenzoyl)phenoxy]phenyl]propan-2-yl]phenoxy]-3-(trioxidanylsulfanyl)benzoyl]-2-(4-methylphenoxy)benzenesulfonic acid (PubChem CID 58750520) has the molecular formula C48H31F7O11S2 and a molecular weight of 980.88 g/mol. Its IUPAC name is 5-[4-[4-[1,1,1,3,3,3-hexafluoro-2-[4-[4-(4-fluorobenzoyl)phenoxy]phenyl]propan-2-yl]phenoxy]-3-(trioxidanylsulfanyl)benzoyl]-2-(4-methylphenoxy)benzenesulfonic acid.

Molecular Properties

Compound Name5-[4-[4-[1,1,1,3,3,3-hexafluoro-2-[4-[4-(4-fluorobenzoyl)phenoxy]phenyl]propan-2-yl]phenoxy]-3-(trioxidanylsulfanyl)benzoyl]-2-(4-methylphenoxy)benzenesulfonic acid
PubChem CID58750520
Molecular FormulaC48H31F7O11S2
Molecular Weight980.88 g/mol
Exact Mass980.12
IUPAC Name5-[4-[4-[1,1,1,3,3,3-hexafluoro-2-[4-[4-(4-fluorobenzoyl)phenoxy]phenyl]propan-2-yl]phenoxy]-3-(trioxidanylsulfanyl)benzoyl]-2-(4-methylphenoxy)benzenesulfonic acid
SMILESCc1ccc(Oc2ccc(C(=O)c3ccc(Oc4ccc(C(c5ccc(Oc6ccc(C(=O)c7ccc(F)cc7)cc6)cc5)(C(F)(F)F)C(F)(F)F)cc4)c(SOOO)c3)cc2S(=O)(=O)O)cc1
InChIInChI=1S/C48H31F7O11S2/c1-28-2-16-38(17-3-28)64-41-25-9-32(27-43(41)68(59,60)61)45(57)31-8-24-40(42(26-31)67-66-65-58)63-39-22-12-34(13-23-39)46(47(50,51)52,48(53,54)55)33-10-20-37(21-11-33)62-36-18-6-30(7-19-36)44(56)29-4-14-35(49)15-5-29/h2-27,58H,1H3,(H,59,60,61)
InChIKeyRKCRZFHFKAUBMJ-UHFFFAOYSA-N
XLogP13.06
TPSA154.89 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds16
Heavy Atoms68
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500980.88
LogP ≤ 513.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[4-[4-[1,1,1,3,3,3-hexafluoro-2-[4-[4-(4-fluorobenzoyl)phenoxy]phenyl]propan-2-yl]phenoxy]-3-(trioxidanylsulfanyl)benzoyl]-2-(4-methylphenoxy)benzenesulfonic acid?
The IUPAC name of 5-[4-[4-[1,1,1,3,3,3-hexafluoro-2-[4-[4-(4-fluorobenzoyl)phenoxy]phenyl]propan-2-yl]phenoxy]-3-(trioxidanylsulfanyl)benzoyl]-2-(4-methylphenoxy)benzenesulfonic acid (CID 58750520) is 5-[4-[4-[1,1,1,3,3,3-hexafluoro-2-[4-[4-(4-fluorobenzoyl)phenoxy]phenyl]propan-2-yl]phenoxy]-3-(trioxidanylsulfanyl)benzoyl]-2-(4-methylphenoxy)benzenesulfonic acid.
What is the SMILES notation for 5-[4-[4-[1,1,1,3,3,3-hexafluoro-2-[4-[4-(4-fluorobenzoyl)phenoxy]phenyl]propan-2-yl]phenoxy]-3-(trioxidanylsulfanyl)benzoyl]-2-(4-methylphenoxy)benzenesulfonic acid?
The canonical SMILES for 5-[4-[4-[1,1,1,3,3,3-hexafluoro-2-[4-[4-(4-fluorobenzoyl)phenoxy]phenyl]propan-2-yl]phenoxy]-3-(trioxidanylsulfanyl)benzoyl]-2-(4-methylphenoxy)benzenesulfonic acid is Cc1ccc(Oc2ccc(C(=O)c3ccc(Oc4ccc(C(c5ccc(Oc6ccc(C(=O)c7ccc(F)cc7)cc6)cc5)(C(F)(F)F)C(F)(F)F)cc4)c(SOOO)c3)cc2S(=O)(=O)O)cc1.
What is the InChIKey of 5-[4-[4-[1,1,1,3,3,3-hexafluoro-2-[4-[4-(4-fluorobenzoyl)phenoxy]phenyl]propan-2-yl]phenoxy]-3-(trioxidanylsulfanyl)benzoyl]-2-(4-methylphenoxy)benzenesulfonic acid?
The InChIKey is RKCRZFHFKAUBMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H31F7O11S2/c1-28-2-16-38(17-3-28)64-41-25-9-32(27-43(41)68(59,60)61)45(57)31-8-24-40(42(26-31)67-66-65-58)63-39-22-12-34(13-23-39)46(47(50,51)52,48(53,54)55)33-10-20-37(21-11-33)62-36-18-6-30(7-19-36)44(56)29-4-14-35(49)15-5-29/h2-27,58H,1H3,(H,59,60,61).
What are the key properties of 5-[4-[4-[1,1,1,3,3,3-hexafluoro-2-[4-[4-(4-fluorobenzoyl)phenoxy]phenyl]propan-2-yl]phenoxy]-3-(trioxidanylsulfanyl)benzoyl]-2-(4-methylphenoxy)benzenesulfonic acid?
5-[4-[4-[1,1,1,3,3,3-hexafluoro-2-[4-[4-(4-fluorobenzoyl)phenoxy]phenyl]propan-2-yl]phenoxy]-3-(trioxidanylsulfanyl)benzoyl]-2-(4-methylphenoxy)benzenesulfonic acid has a molecular weight of 980.88 g/mol, XLogP of 13.06, 16 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[4-[1,1,1,3,3,3-hexafluoro-2-[4-[4-(4-fluorobenzoyl)phenoxy]phenyl]propan-2-yl]phenoxy]-3-(trioxidanylsulfanyl)benzoyl]-2-(4-methylphenoxy)benzenesulfonic acid is sourced from PubChem (CID 58750520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).