2-methylbenzenesulfonate;tris(2-chlorophenyl)sulfanium

C25H19Cl3O3S2 — CID 23112877

IUPAC2-methylbenzenesulfonate;tris(2-chlorophenyl)sulfanium
SMILESCc1ccccc1S(=O)(=O)[O-].Clc1ccccc1[S+](c1ccccc1Cl)c1ccccc1Cl
InChIInChI=1S/C18H12Cl3S.C7H8O3S/c19-13-7-1-4-10-16(13)22(17-11-5-2-8-14(17)20)18-12-6-3-9-15(18)21;1-6-4-2-3-5-7(6)11(8,9)10/h1-12H;2-5H,1H3,(H,8,9,10)/q+1;/p-1
InChIKeyXBAVPUOSEIVDMY-UHFFFAOYSA-M
MW537.92 g/mol
LogP7.64
Rot. Bonds4

About 2-methylbenzenesulfonate;tris(2-chlorophenyl)sulfanium

2-methylbenzenesulfonate;tris(2-chlorophenyl)sulfanium (PubChem CID 23112877) has the molecular formula C25H19Cl3O3S2 and a molecular weight of 537.92 g/mol. Its IUPAC name is 2-methylbenzenesulfonate;tris(2-chlorophenyl)sulfanium.

Molecular Properties

Compound Name2-methylbenzenesulfonate;tris(2-chlorophenyl)sulfanium
PubChem CID23112877
Molecular FormulaC25H19Cl3O3S2
Molecular Weight537.92 g/mol
Exact Mass535.98
IUPAC Name2-methylbenzenesulfonate;tris(2-chlorophenyl)sulfanium
SMILESCc1ccccc1S(=O)(=O)[O-].Clc1ccccc1[S+](c1ccccc1Cl)c1ccccc1Cl
InChIInChI=1S/C18H12Cl3S.C7H8O3S/c19-13-7-1-4-10-16(13)22(17-11-5-2-8-14(17)20)18-12-6-3-9-15(18)21;1-6-4-2-3-5-7(6)11(8,9)10/h1-12H;2-5H,1H3,(H,8,9,10)/q+1;/p-1
InChIKeyXBAVPUOSEIVDMY-UHFFFAOYSA-M
XLogP7.64
TPSA57.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.92
LogP ≤ 57.64
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': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

2-methylbenzenesulfonate;tetramethylphosphanium
CID 22725746
2-chlorobenzenesulfonate;rubidium(1+)
CID 139842295
diaminomethylideneazanium;2-methylbenzenesulfonate;1,2,3,4-tetramethylbenzene
CID 139118117
calcium bis(2,3-dichlorobenzenesulfonate)
CID 141357351
lithium 2-tert-butylbenzenesulfonate
CID 23719371
calcium bis(5-methylnaphthalene-1-sulfonate)
CID 101317270
2-(4-methylphenyl)sulfonylbenzenesulfonate
CID 22251002
2-methylbenzenesulfonamide
CID 6924
lithium 2-aminobenzenesulfonate
CID 59248314
2-methylbenzenesulfonic acid
CID 6925
sodium 8-chloronaphthalene-1-sulfonate
CID 23667431
sodium 8-methylnaphthalene-1-sulfonate
CID 101315117

Frequently Asked Questions

What is the IUPAC name of 2-methylbenzenesulfonate;tris(2-chlorophenyl)sulfanium?
The IUPAC name of 2-methylbenzenesulfonate;tris(2-chlorophenyl)sulfanium (CID 23112877) is 2-methylbenzenesulfonate;tris(2-chlorophenyl)sulfanium.
What is the SMILES notation for 2-methylbenzenesulfonate;tris(2-chlorophenyl)sulfanium?
The canonical SMILES for 2-methylbenzenesulfonate;tris(2-chlorophenyl)sulfanium is Cc1ccccc1S(=O)(=O)[O-].Clc1ccccc1[S+](c1ccccc1Cl)c1ccccc1Cl.
What is the InChIKey of 2-methylbenzenesulfonate;tris(2-chlorophenyl)sulfanium?
The InChIKey is XBAVPUOSEIVDMY-UHFFFAOYSA-M. The full InChI is InChI=1S/C18H12Cl3S.C7H8O3S/c19-13-7-1-4-10-16(13)22(17-11-5-2-8-14(17)20)18-12-6-3-9-15(18)21;1-6-4-2-3-5-7(6)11(8,9)10/h1-12H;2-5H,1H3,(H,8,9,10)/q+1;/p-1.
What are the key properties of 2-methylbenzenesulfonate;tris(2-chlorophenyl)sulfanium?
2-methylbenzenesulfonate;tris(2-chlorophenyl)sulfanium has a molecular weight of 537.92 g/mol, XLogP of 7.64, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylbenzenesulfonate;tris(2-chlorophenyl)sulfanium is sourced from PubChem (CID 23112877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).