(4-iodophenyl)-diphenylsulfanium;4-methylbenzenesulfonate

C25H21IO3S2 — CID 172726229

IUPAC(4-iodophenyl)-diphenylsulfanium;4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)[O-])cc1.Ic1ccc([S+](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C18H14IS.C7H8O3S/c19-15-11-13-18(14-12-15)20(16-7-3-1-4-8-16)17-9-5-2-6-10-17;1-6-2-4-7(5-3-6)11(8,9)10/h1-14H;2-5H,1H3,(H,8,9,10)/q+1;/p-1
InChIKeyHELSWJUNXJYMOL-UHFFFAOYSA-M
MW560.48 g/mol
LogP6.29
Rot. Bonds4

About (4-iodophenyl)-diphenylsulfanium;4-methylbenzenesulfonate

(4-iodophenyl)-diphenylsulfanium;4-methylbenzenesulfonate (PubChem CID 172726229) has the molecular formula C25H21IO3S2 and a molecular weight of 560.48 g/mol. Its IUPAC name is (4-iodophenyl)-diphenylsulfanium;4-methylbenzenesulfonate.

Molecular Properties

Compound Name(4-iodophenyl)-diphenylsulfanium;4-methylbenzenesulfonate
PubChem CID172726229
Molecular FormulaC25H21IO3S2
Molecular Weight560.48 g/mol
Exact Mass560.00
IUPAC Name(4-iodophenyl)-diphenylsulfanium;4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)[O-])cc1.Ic1ccc([S+](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C18H14IS.C7H8O3S/c19-15-11-13-18(14-12-15)20(16-7-3-1-4-8-16)17-9-5-2-6-10-17;1-6-2-4-7(5-3-6)11(8,9)10/h1-14H;2-5H,1H3,(H,8,9,10)/q+1;/p-1
InChIKeyHELSWJUNXJYMOL-UHFFFAOYSA-M
XLogP6.29
TPSA57.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500560.48
LogP ≤ 56.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

benzenesulfonate;tris(4-methylphenyl)sulfanium
CID 22481329
benzenesulfonate;triphenylsulfanium;1,4-xylene
CID 87522525
(4-methylphenyl)-diphenylsulfanium bromide
CID 23133059
indium(3+);tris(4-iodobenzenesulfonate)
CID 22604169
antimony(3+);tris(4-methylbenzenesulfonate)
CID 86736930
tris(4-methylbenzenesulfonate);praseodymium(3+)
CID 102466575
magnesium bis(4-methylbenzenesulfonate)
CID 12011810
4-methylbenzenesulfonate;tetraphenylazanium
CID 18691656
iron(2+);bis(4-methylbenzenesulfonate);hexahydrate
CID 15911370
[4-(4-methylphenyl)phenyl]-diphenylsulfanium
CID 172737703
dimethylphosphanium;4-methylbenzenesulfonate
CID 157165393
disodium;4-methylbenzenesulfonate;chloride
CID 140666429

Frequently Asked Questions

What is the IUPAC name of (4-iodophenyl)-diphenylsulfanium;4-methylbenzenesulfonate?
The IUPAC name of (4-iodophenyl)-diphenylsulfanium;4-methylbenzenesulfonate (CID 172726229) is (4-iodophenyl)-diphenylsulfanium;4-methylbenzenesulfonate.
What is the SMILES notation for (4-iodophenyl)-diphenylsulfanium;4-methylbenzenesulfonate?
The canonical SMILES for (4-iodophenyl)-diphenylsulfanium;4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)[O-])cc1.Ic1ccc([S+](c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of (4-iodophenyl)-diphenylsulfanium;4-methylbenzenesulfonate?
The InChIKey is HELSWJUNXJYMOL-UHFFFAOYSA-M. The full InChI is InChI=1S/C18H14IS.C7H8O3S/c19-15-11-13-18(14-12-15)20(16-7-3-1-4-8-16)17-9-5-2-6-10-17;1-6-2-4-7(5-3-6)11(8,9)10/h1-14H;2-5H,1H3,(H,8,9,10)/q+1;/p-1.
What are the key properties of (4-iodophenyl)-diphenylsulfanium;4-methylbenzenesulfonate?
(4-iodophenyl)-diphenylsulfanium;4-methylbenzenesulfonate has a molecular weight of 560.48 g/mol, XLogP of 6.29, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-iodophenyl)-diphenylsulfanium;4-methylbenzenesulfonate is sourced from PubChem (CID 172726229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).