bis(4-fluorophenyl)-[4-[4-[4-(1-hydroxyethoxy)benzoyl]phenyl]sulfanylphenyl]sulfanium

C33H25F2O3S2+ — CID 87292472

IUPACbis(4-fluorophenyl)-[4-[4-[4-(1-hydroxyethoxy)benzoyl]phenyl]sulfanylphenyl]sulfanium
SMILESCC(O)Oc1ccc(C(=O)c2ccc(Sc3ccc([S+](c4ccc(F)cc4)c4ccc(F)cc4)cc3)cc2)cc1
InChIInChI=1S/C33H25F2O3S2/c1-22(36)38-27-10-2-23(3-11-27)33(37)24-4-12-28(13-5-24)39-29-14-20-32(21-15-29)40(30-16-6-25(34)7-17-30)31-18-8-26(35)9-19-31/h2-22,36H,1H3/q+1
InChIKeyXDYUNMBLSFGCPU-UHFFFAOYSA-N
MW571.69 g/mol
LogP8.16
Rot. Bonds9

About bis(4-fluorophenyl)-[4-[4-[4-(1-hydroxyethoxy)benzoyl]phenyl]sulfanylphenyl]sulfanium

bis(4-fluorophenyl)-[4-[4-[4-(1-hydroxyethoxy)benzoyl]phenyl]sulfanylphenyl]sulfanium (PubChem CID 87292472) has the molecular formula C33H25F2O3S2+ and a molecular weight of 571.69 g/mol. Its IUPAC name is bis(4-fluorophenyl)-[4-[4-[4-(1-hydroxyethoxy)benzoyl]phenyl]sulfanylphenyl]sulfanium.

Molecular Properties

Compound Namebis(4-fluorophenyl)-[4-[4-[4-(1-hydroxyethoxy)benzoyl]phenyl]sulfanylphenyl]sulfanium
PubChem CID87292472
Molecular FormulaC33H25F2O3S2+
Molecular Weight571.69 g/mol
Exact Mass571.12
IUPAC Namebis(4-fluorophenyl)-[4-[4-[4-(1-hydroxyethoxy)benzoyl]phenyl]sulfanylphenyl]sulfanium
SMILESCC(O)Oc1ccc(C(=O)c2ccc(Sc3ccc([S+](c4ccc(F)cc4)c4ccc(F)cc4)cc3)cc2)cc1
InChIInChI=1S/C33H25F2O3S2/c1-22(36)38-27-10-2-23(3-11-27)33(37)24-4-12-28(13-5-24)39-29-14-20-32(21-15-29)40(30-16-6-25(34)7-17-30)31-18-8-26(35)9-19-31/h2-22,36H,1H3/q+1
InChIKeyXDYUNMBLSFGCPU-UHFFFAOYSA-N
XLogP8.16
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500571.69
LogP ≤ 58.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of bis(4-fluorophenyl)-[4-[4-[4-(1-hydroxyethoxy)benzoyl]phenyl]sulfanylphenyl]sulfanium?
The IUPAC name of bis(4-fluorophenyl)-[4-[4-[4-(1-hydroxyethoxy)benzoyl]phenyl]sulfanylphenyl]sulfanium (CID 87292472) is bis(4-fluorophenyl)-[4-[4-[4-(1-hydroxyethoxy)benzoyl]phenyl]sulfanylphenyl]sulfanium.
What is the SMILES notation for bis(4-fluorophenyl)-[4-[4-[4-(1-hydroxyethoxy)benzoyl]phenyl]sulfanylphenyl]sulfanium?
The canonical SMILES for bis(4-fluorophenyl)-[4-[4-[4-(1-hydroxyethoxy)benzoyl]phenyl]sulfanylphenyl]sulfanium is CC(O)Oc1ccc(C(=O)c2ccc(Sc3ccc([S+](c4ccc(F)cc4)c4ccc(F)cc4)cc3)cc2)cc1.
What is the InChIKey of bis(4-fluorophenyl)-[4-[4-[4-(1-hydroxyethoxy)benzoyl]phenyl]sulfanylphenyl]sulfanium?
The InChIKey is XDYUNMBLSFGCPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H25F2O3S2/c1-22(36)38-27-10-2-23(3-11-27)33(37)24-4-12-28(13-5-24)39-29-14-20-32(21-15-29)40(30-16-6-25(34)7-17-30)31-18-8-26(35)9-19-31/h2-22,36H,1H3/q+1.
What are the key properties of bis(4-fluorophenyl)-[4-[4-[4-(1-hydroxyethoxy)benzoyl]phenyl]sulfanylphenyl]sulfanium?
bis(4-fluorophenyl)-[4-[4-[4-(1-hydroxyethoxy)benzoyl]phenyl]sulfanylphenyl]sulfanium has a molecular weight of 571.69 g/mol, XLogP of 8.16, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis(4-fluorophenyl)-[4-[4-[4-(1-hydroxyethoxy)benzoyl]phenyl]sulfanylphenyl]sulfanium is sourced from PubChem (CID 87292472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).