tris(4-iodophenyl)sulfanium

C18H12I3S+ — CID 87494409

IUPACtris(4-iodophenyl)sulfanium
SMILESIc1ccc([S+](c2ccc(I)cc2)c2ccc(I)cc2)cc1
InChIInChI=1S/C18H12I3S/c19-13-1-7-16(8-2-13)22(17-9-3-14(20)4-10-17)18-11-5-15(21)6-12-18/h1-12H/q+1
InChIKeyHNDCAECPBARPGQ-UHFFFAOYSA-N
MW641.07 g/mol
LogP6.60
Rot. Bonds3

About tris(4-iodophenyl)sulfanium

tris(4-iodophenyl)sulfanium (PubChem CID 87494409) has the molecular formula C18H12I3S+ and a molecular weight of 641.07 g/mol. Its IUPAC name is tris(4-iodophenyl)sulfanium.

Molecular Properties

Compound Nametris(4-iodophenyl)sulfanium
PubChem CID87494409
Molecular FormulaC18H12I3S+
Molecular Weight641.07 g/mol
Exact Mass640.78
IUPAC Nametris(4-iodophenyl)sulfanium
SMILESIc1ccc([S+](c2ccc(I)cc2)c2ccc(I)cc2)cc1
InChIInChI=1S/C18H12I3S/c19-13-1-7-16(8-2-13)22(17-9-3-14(20)4-10-17)18-11-5-15(21)6-12-18/h1-12H/q+1
InChIKeyHNDCAECPBARPGQ-UHFFFAOYSA-N
XLogP6.60
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500641.07
LogP ≤ 56.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tris(4-iodophenyl)sulfanium?
The IUPAC name of tris(4-iodophenyl)sulfanium (CID 87494409) is tris(4-iodophenyl)sulfanium.
What is the SMILES notation for tris(4-iodophenyl)sulfanium?
The canonical SMILES for tris(4-iodophenyl)sulfanium is Ic1ccc([S+](c2ccc(I)cc2)c2ccc(I)cc2)cc1.
What is the InChIKey of tris(4-iodophenyl)sulfanium?
The InChIKey is HNDCAECPBARPGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12I3S/c19-13-1-7-16(8-2-13)22(17-9-3-14(20)4-10-17)18-11-5-15(21)6-12-18/h1-12H/q+1.
What are the key properties of tris(4-iodophenyl)sulfanium?
tris(4-iodophenyl)sulfanium has a molecular weight of 641.07 g/mol, XLogP of 6.60, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for tris(4-iodophenyl)sulfanium is sourced from PubChem (CID 87494409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).