diphenyl-(2,4,6-triiodophenyl)sulfanium;hydrogen carbonate

C19H13I3O3S — CID 158897664

IUPACdiphenyl-(2,4,6-triiodophenyl)sulfanium;hydrogen carbonate
SMILESIc1cc(I)c([S+](c2ccccc2)c2ccccc2)c(I)c1.O=C([O-])O
InChIInChI=1S/C18H12I3S.CH2O3/c19-13-11-16(20)18(17(21)12-13)22(14-7-3-1-4-8-14)15-9-5-2-6-10-15;2-1(3)4/h1-12H;(H2,2,3,4)/q+1;/p-1
InChIKeyJFAOCVGXZUYDNV-UHFFFAOYSA-M
MW702.09 g/mol
LogP5.48
Rot. Bonds3

About diphenyl-(2,4,6-triiodophenyl)sulfanium;hydrogen carbonate

diphenyl-(2,4,6-triiodophenyl)sulfanium;hydrogen carbonate (PubChem CID 158897664) has the molecular formula C19H13I3O3S and a molecular weight of 702.09 g/mol. Its IUPAC name is diphenyl-(2,4,6-triiodophenyl)sulfanium;hydrogen carbonate.

Molecular Properties

Compound Namediphenyl-(2,4,6-triiodophenyl)sulfanium;hydrogen carbonate
PubChem CID158897664
Molecular FormulaC19H13I3O3S
Molecular Weight702.09 g/mol
Exact Mass701.77
IUPAC Namediphenyl-(2,4,6-triiodophenyl)sulfanium;hydrogen carbonate
SMILESIc1cc(I)c([S+](c2ccccc2)c2ccccc2)c(I)c1.O=C([O-])O
InChIInChI=1S/C18H12I3S.CH2O3/c19-13-11-16(20)18(17(21)12-13)22(14-7-3-1-4-8-14)15-9-5-2-6-10-15;2-1(3)4/h1-12H;(H2,2,3,4)/q+1;/p-1
InChIKeyJFAOCVGXZUYDNV-UHFFFAOYSA-M
XLogP5.48
TPSA60.36 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500702.09
LogP ≤ 55.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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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Related Compounds

diphenyl-(2,4,6-trimethylphenyl)sulfanium acetate
CID 86209985
butanoate;(4-iodophenyl)-diphenylsulfanium
CID 161461983
diphenyl-[4-(2,4,6-triiodophenoxy)phenyl]sulfanium
CID 153464220
phenyl-bis(2,4,6-trimethylphenyl)sulfanium acetate
CID 162307446
[4-[3-oxo-3-(2,4,6-triiodophenoxy)propoxy]phenyl]-diphenylsulfanium
CID 153464203
2-methylidenebutanedioate;bis(triphenylsulfanium)
CID 87067436
hydrogen carbonate;tris(4-hydroxyphenyl)sulfanium
CID 158302778
2,2,3,3-tetrafluorobutanedioate;bis(triphenylsulfanium)
CID 87756710
2-hydroxybenzoic acid;2-hydroxy-3,5-diiodobenzoic acid;zinc
CID 168801289
sodium 2-benzamido-3,5-diiodobenzoate
CID 24833804
(4-bromophenyl)-[4-[2-oxo-2-(2,4,6-triiodophenoxy)ethoxy]phenyl]-phenylsulfanium
CID 146947854
[4-[1-(2-hydroxy-3,5-diiodophenyl)ethoxy]phenyl]-diphenylsulfanium
CID 165155266

Frequently Asked Questions

What is the IUPAC name of diphenyl-(2,4,6-triiodophenyl)sulfanium;hydrogen carbonate?
The IUPAC name of diphenyl-(2,4,6-triiodophenyl)sulfanium;hydrogen carbonate (CID 158897664) is diphenyl-(2,4,6-triiodophenyl)sulfanium;hydrogen carbonate.
What is the SMILES notation for diphenyl-(2,4,6-triiodophenyl)sulfanium;hydrogen carbonate?
The canonical SMILES for diphenyl-(2,4,6-triiodophenyl)sulfanium;hydrogen carbonate is Ic1cc(I)c([S+](c2ccccc2)c2ccccc2)c(I)c1.O=C([O-])O.
What is the InChIKey of diphenyl-(2,4,6-triiodophenyl)sulfanium;hydrogen carbonate?
The InChIKey is JFAOCVGXZUYDNV-UHFFFAOYSA-M. The full InChI is InChI=1S/C18H12I3S.CH2O3/c19-13-11-16(20)18(17(21)12-13)22(14-7-3-1-4-8-14)15-9-5-2-6-10-15;2-1(3)4/h1-12H;(H2,2,3,4)/q+1;/p-1.
What are the key properties of diphenyl-(2,4,6-triiodophenyl)sulfanium;hydrogen carbonate?
diphenyl-(2,4,6-triiodophenyl)sulfanium;hydrogen carbonate has a molecular weight of 702.09 g/mol, XLogP of 5.48, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for diphenyl-(2,4,6-triiodophenyl)sulfanium;hydrogen carbonate is sourced from PubChem (CID 158897664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).