4,5-diphenyl-1,3-dithiol-1-ium perchlorate

C15H11ClO4S2 — CID 71357999

IUPAC4,5-diphenyl-1,3-dithiol-1-ium perchlorate
SMILES[O-][Cl+3]([O-])([O-])[O-].c1ccc(-c2sc[s+]c2-c2ccccc2)cc1
InChIInChI=1S/C15H11S2.ClHO4/c1-3-7-12(8-4-1)14-15(17-11-16-14)13-9-5-2-6-10-13;2-1(3,4)5/h1-11H;(H,2,3,4,5)/q+1;/p-1
InChIKeyPWBRHXPCUIYBSJ-UHFFFAOYSA-M
MW354.84 g/mol
LogP0.67
Rot. Bonds2

About 4,5-diphenyl-1,3-dithiol-1-ium perchlorate

4,5-diphenyl-1,3-dithiol-1-ium perchlorate (PubChem CID 71357999) has the molecular formula C15H11ClO4S2 and a molecular weight of 354.84 g/mol. Its IUPAC name is 4,5-diphenyl-1,3-dithiol-1-ium perchlorate.

Molecular Properties

Compound Name4,5-diphenyl-1,3-dithiol-1-ium perchlorate
PubChem CID71357999
Molecular FormulaC15H11ClO4S2
Molecular Weight354.84 g/mol
Exact Mass353.98
IUPAC Name4,5-diphenyl-1,3-dithiol-1-ium perchlorate
SMILES[O-][Cl+3]([O-])([O-])[O-].c1ccc(-c2sc[s+]c2-c2ccccc2)cc1
InChIInChI=1S/C15H11S2.ClHO4/c1-3-7-12(8-4-1)14-15(17-11-16-14)13-9-5-2-6-10-13;2-1(3,4)5/h1-11H;(H,2,3,4,5)/q+1;/p-1
InChIKeyPWBRHXPCUIYBSJ-UHFFFAOYSA-M
XLogP0.67
TPSA92.24 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.84
LogP ≤ 50.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 4,5-diphenyl-1,3-dithiol-1-ium perchlorate?
The IUPAC name of 4,5-diphenyl-1,3-dithiol-1-ium perchlorate (CID 71357999) is 4,5-diphenyl-1,3-dithiol-1-ium perchlorate.
What is the SMILES notation for 4,5-diphenyl-1,3-dithiol-1-ium perchlorate?
The canonical SMILES for 4,5-diphenyl-1,3-dithiol-1-ium perchlorate is [O-][Cl+3]([O-])([O-])[O-].c1ccc(-c2sc[s+]c2-c2ccccc2)cc1.
What is the InChIKey of 4,5-diphenyl-1,3-dithiol-1-ium perchlorate?
The InChIKey is PWBRHXPCUIYBSJ-UHFFFAOYSA-M. The full InChI is InChI=1S/C15H11S2.ClHO4/c1-3-7-12(8-4-1)14-15(17-11-16-14)13-9-5-2-6-10-13;2-1(3,4)5/h1-11H;(H,2,3,4,5)/q+1;/p-1.
What are the key properties of 4,5-diphenyl-1,3-dithiol-1-ium perchlorate?
4,5-diphenyl-1,3-dithiol-1-ium perchlorate has a molecular weight of 354.84 g/mol, XLogP of 0.67, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-diphenyl-1,3-dithiol-1-ium perchlorate is sourced from PubChem (CID 71357999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).