bis(4-propan-2-ylphenyl)iodanium;2,5-dichlorobenzenesulfonate

C24H25Cl2IO3S — CID 22935143

IUPACbis(4-propan-2-ylphenyl)iodanium;2,5-dichlorobenzenesulfonate
SMILESCC(C)c1ccc([I+]c2ccc(C(C)C)cc2)cc1.O=S(=O)([O-])c1cc(Cl)ccc1Cl
InChIInChI=1S/C18H22I.C6H4Cl2O3S/c1-13(2)15-5-9-17(10-6-15)19-18-11-7-16(8-12-18)14(3)4;7-4-1-2-5(8)6(3-4)12(9,10)11/h5-14H,1-4H3;1-3H,(H,9,10,11)/q+1;/p-1
InChIKeyWZVFVTVLVHMSBZ-UHFFFAOYSA-M
MW591.34 g/mol
LogP3.96
Rot. Bonds5

About bis(4-propan-2-ylphenyl)iodanium;2,5-dichlorobenzenesulfonate

bis(4-propan-2-ylphenyl)iodanium;2,5-dichlorobenzenesulfonate (PubChem CID 22935143) has the molecular formula C24H25Cl2IO3S and a molecular weight of 591.34 g/mol. Its IUPAC name is bis(4-propan-2-ylphenyl)iodanium;2,5-dichlorobenzenesulfonate.

Molecular Properties

Compound Namebis(4-propan-2-ylphenyl)iodanium;2,5-dichlorobenzenesulfonate
PubChem CID22935143
Molecular FormulaC24H25Cl2IO3S
Molecular Weight591.34 g/mol
Exact Mass589.99
IUPAC Namebis(4-propan-2-ylphenyl)iodanium;2,5-dichlorobenzenesulfonate
SMILESCC(C)c1ccc([I+]c2ccc(C(C)C)cc2)cc1.O=S(=O)([O-])c1cc(Cl)ccc1Cl
InChIInChI=1S/C18H22I.C6H4Cl2O3S/c1-13(2)15-5-9-17(10-6-15)19-18-11-7-16(8-12-18)14(3)4;7-4-1-2-5(8)6(3-4)12(9,10)11/h5-14H,1-4H3;1-3H,(H,9,10,11)/q+1;/p-1
InChIKeyWZVFVTVLVHMSBZ-UHFFFAOYSA-M
XLogP3.96
TPSA57.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500591.34
LogP ≤ 53.96
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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Related Compounds

2,5-dichloro-N-[1-(4-propan-2-ylphenyl)ethyl]benzenesulfonamide
CID 22201161
bis(4-propan-2-ylphenyl)iodanium;trifluoromethanesulfonate
CID 158145244
[(1R)-1-(4-chlorophenyl)ethyl]-[2-(2,5-dichlorophenyl)sulfonylethyl]azanium
CID 9335013
propan-2-yl 2,5-dichlorobenzenesulfonate
CID 87077321
dipotassium;2-chloro-5-(4-chloro-3-sulfonatophenyl)sulfonylbenzenesulfonate
CID 23071661
N-but-3-yn-2-yl-2,5-dichlorobenzenesulfonamide
CID 114419120
2,4-dichloro-N-(4-propan-2-ylphenyl)benzenesulfonamide
CID 69228032
methane;(4-methylphenyl)-(4-propan-2-ylphenyl)iodanium
CID 160535217
(4-methylphenyl)-(4-propan-2-ylphenyl)iodanium chloride
CID 71349867
bis(4-chlorophenyl)iodanium;trifluoromethanesulfonate
CID 22389797
barium(2+);bis(3,5-dichloro-2-hydroxybenzenesulfonate)
CID 139842253
sodium 5-amino-2-chlorobenzenesulfonate
CID 102504052

Frequently Asked Questions

What is the IUPAC name of bis(4-propan-2-ylphenyl)iodanium;2,5-dichlorobenzenesulfonate?
The IUPAC name of bis(4-propan-2-ylphenyl)iodanium;2,5-dichlorobenzenesulfonate (CID 22935143) is bis(4-propan-2-ylphenyl)iodanium;2,5-dichlorobenzenesulfonate.
What is the SMILES notation for bis(4-propan-2-ylphenyl)iodanium;2,5-dichlorobenzenesulfonate?
The canonical SMILES for bis(4-propan-2-ylphenyl)iodanium;2,5-dichlorobenzenesulfonate is CC(C)c1ccc([I+]c2ccc(C(C)C)cc2)cc1.O=S(=O)([O-])c1cc(Cl)ccc1Cl.
What is the InChIKey of bis(4-propan-2-ylphenyl)iodanium;2,5-dichlorobenzenesulfonate?
The InChIKey is WZVFVTVLVHMSBZ-UHFFFAOYSA-M. The full InChI is InChI=1S/C18H22I.C6H4Cl2O3S/c1-13(2)15-5-9-17(10-6-15)19-18-11-7-16(8-12-18)14(3)4;7-4-1-2-5(8)6(3-4)12(9,10)11/h5-14H,1-4H3;1-3H,(H,9,10,11)/q+1;/p-1.
What are the key properties of bis(4-propan-2-ylphenyl)iodanium;2,5-dichlorobenzenesulfonate?
bis(4-propan-2-ylphenyl)iodanium;2,5-dichlorobenzenesulfonate has a molecular weight of 591.34 g/mol, XLogP of 3.96, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for bis(4-propan-2-ylphenyl)iodanium;2,5-dichlorobenzenesulfonate is sourced from PubChem (CID 22935143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).