bis(4-fluorophenyl)-[4-[4-(2-methoxycarbonylbenzoyl)phenyl]sulfanylphenyl]sulfanium

C33H23F2O3S2+ — CID 87292671

IUPACbis(4-fluorophenyl)-[4-[4-(2-methoxycarbonylbenzoyl)phenyl]sulfanylphenyl]sulfanium
SMILESCOC(=O)c1ccccc1C(=O)c1ccc(Sc2ccc([S+](c3ccc(F)cc3)c3ccc(F)cc3)cc2)cc1
InChIInChI=1S/C33H23F2O3S2/c1-38-33(37)31-5-3-2-4-30(31)32(36)22-6-12-25(13-7-22)39-26-14-20-29(21-15-26)40(27-16-8-23(34)9-17-27)28-18-10-24(35)11-19-28/h2-21H,1H3/q+1
InChIKeyJQAYLDVREUBJHH-UHFFFAOYSA-N
MW569.67 g/mol
LogP8.23
Rot. Bonds8

About bis(4-fluorophenyl)-[4-[4-(2-methoxycarbonylbenzoyl)phenyl]sulfanylphenyl]sulfanium

bis(4-fluorophenyl)-[4-[4-(2-methoxycarbonylbenzoyl)phenyl]sulfanylphenyl]sulfanium (PubChem CID 87292671) has the molecular formula C33H23F2O3S2+ and a molecular weight of 569.67 g/mol. Its IUPAC name is bis(4-fluorophenyl)-[4-[4-(2-methoxycarbonylbenzoyl)phenyl]sulfanylphenyl]sulfanium.

Molecular Properties

Compound Namebis(4-fluorophenyl)-[4-[4-(2-methoxycarbonylbenzoyl)phenyl]sulfanylphenyl]sulfanium
PubChem CID87292671
Molecular FormulaC33H23F2O3S2+
Molecular Weight569.67 g/mol
Exact Mass569.11
IUPAC Namebis(4-fluorophenyl)-[4-[4-(2-methoxycarbonylbenzoyl)phenyl]sulfanylphenyl]sulfanium
SMILESCOC(=O)c1ccccc1C(=O)c1ccc(Sc2ccc([S+](c3ccc(F)cc3)c3ccc(F)cc3)cc2)cc1
InChIInChI=1S/C33H23F2O3S2/c1-38-33(37)31-5-3-2-4-30(31)32(36)22-6-12-25(13-7-22)39-26-14-20-29(21-15-26)40(27-16-8-23(34)9-17-27)28-18-10-24(35)11-19-28/h2-21H,1H3/q+1
InChIKeyJQAYLDVREUBJHH-UHFFFAOYSA-N
XLogP8.23
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500569.67
LogP ≤ 58.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of bis(4-fluorophenyl)-[4-[4-(2-methoxycarbonylbenzoyl)phenyl]sulfanylphenyl]sulfanium?
The IUPAC name of bis(4-fluorophenyl)-[4-[4-(2-methoxycarbonylbenzoyl)phenyl]sulfanylphenyl]sulfanium (CID 87292671) is bis(4-fluorophenyl)-[4-[4-(2-methoxycarbonylbenzoyl)phenyl]sulfanylphenyl]sulfanium.
What is the SMILES notation for bis(4-fluorophenyl)-[4-[4-(2-methoxycarbonylbenzoyl)phenyl]sulfanylphenyl]sulfanium?
The canonical SMILES for bis(4-fluorophenyl)-[4-[4-(2-methoxycarbonylbenzoyl)phenyl]sulfanylphenyl]sulfanium is COC(=O)c1ccccc1C(=O)c1ccc(Sc2ccc([S+](c3ccc(F)cc3)c3ccc(F)cc3)cc2)cc1.
What is the InChIKey of bis(4-fluorophenyl)-[4-[4-(2-methoxycarbonylbenzoyl)phenyl]sulfanylphenyl]sulfanium?
The InChIKey is JQAYLDVREUBJHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H23F2O3S2/c1-38-33(37)31-5-3-2-4-30(31)32(36)22-6-12-25(13-7-22)39-26-14-20-29(21-15-26)40(27-16-8-23(34)9-17-27)28-18-10-24(35)11-19-28/h2-21H,1H3/q+1.
What are the key properties of bis(4-fluorophenyl)-[4-[4-(2-methoxycarbonylbenzoyl)phenyl]sulfanylphenyl]sulfanium?
bis(4-fluorophenyl)-[4-[4-(2-methoxycarbonylbenzoyl)phenyl]sulfanylphenyl]sulfanium has a molecular weight of 569.67 g/mol, XLogP of 8.23, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis(4-fluorophenyl)-[4-[4-(2-methoxycarbonylbenzoyl)phenyl]sulfanylphenyl]sulfanium is sourced from PubChem (CID 87292671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).