diphenyliodanium;3-(trifluoromethyl)benzenesulfonate

C19H14F3IO3S — CID 22935142

IUPACdiphenyliodanium;3-(trifluoromethyl)benzenesulfonate
SMILESO=S(=O)([O-])c1cccc(C(F)(F)F)c1.c1ccc([I+]c2ccccc2)cc1
InChIInChI=1S/C12H10I.C7H5F3O3S/c1-3-7-11(8-4-1)13-12-9-5-2-6-10-12;8-7(9,10)5-2-1-3-6(4-5)14(11,12)13/h1-10H;1-4H,(H,11,12,13)/q+1;/p-1
InChIKeyOLUSWXYOBDNXFA-UHFFFAOYSA-M
MW506.28 g/mol
LogP1.42
Rot. Bonds3

About diphenyliodanium;3-(trifluoromethyl)benzenesulfonate

diphenyliodanium;3-(trifluoromethyl)benzenesulfonate (PubChem CID 22935142) has the molecular formula C19H14F3IO3S and a molecular weight of 506.28 g/mol. Its IUPAC name is diphenyliodanium;3-(trifluoromethyl)benzenesulfonate.

Molecular Properties

Compound Namediphenyliodanium;3-(trifluoromethyl)benzenesulfonate
PubChem CID22935142
Molecular FormulaC19H14F3IO3S
Molecular Weight506.28 g/mol
Exact Mass505.97
IUPAC Namediphenyliodanium;3-(trifluoromethyl)benzenesulfonate
SMILESO=S(=O)([O-])c1cccc(C(F)(F)F)c1.c1ccc([I+]c2ccccc2)cc1
InChIInChI=1S/C12H10I.C7H5F3O3S/c1-3-7-11(8-4-1)13-12-9-5-2-6-10-12;8-7(9,10)5-2-1-3-6(4-5)14(11,12)13/h1-10H;1-4H,(H,11,12,13)/q+1;/p-1
InChIKeyOLUSWXYOBDNXFA-UHFFFAOYSA-M
XLogP1.42
TPSA57.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.28
LogP ≤ 51.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of diphenyliodanium;3-(trifluoromethyl)benzenesulfonate?
The IUPAC name of diphenyliodanium;3-(trifluoromethyl)benzenesulfonate (CID 22935142) is diphenyliodanium;3-(trifluoromethyl)benzenesulfonate.
What is the SMILES notation for diphenyliodanium;3-(trifluoromethyl)benzenesulfonate?
The canonical SMILES for diphenyliodanium;3-(trifluoromethyl)benzenesulfonate is O=S(=O)([O-])c1cccc(C(F)(F)F)c1.c1ccc([I+]c2ccccc2)cc1.
What is the InChIKey of diphenyliodanium;3-(trifluoromethyl)benzenesulfonate?
The InChIKey is OLUSWXYOBDNXFA-UHFFFAOYSA-M. The full InChI is InChI=1S/C12H10I.C7H5F3O3S/c1-3-7-11(8-4-1)13-12-9-5-2-6-10-12;8-7(9,10)5-2-1-3-6(4-5)14(11,12)13/h1-10H;1-4H,(H,11,12,13)/q+1;/p-1.
What are the key properties of diphenyliodanium;3-(trifluoromethyl)benzenesulfonate?
diphenyliodanium;3-(trifluoromethyl)benzenesulfonate has a molecular weight of 506.28 g/mol, XLogP of 1.42, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for diphenyliodanium;3-(trifluoromethyl)benzenesulfonate is sourced from PubChem (CID 22935142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).