[triphenyl(2-phenylethyl)-λ5-arsanyl] 4-methylbenzenesulfonate

C33H31AsO3S — CID 88707848

IUPAC[triphenyl(2-phenylethyl)-λ5-arsanyl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)O[As](CCc2ccccc2)(c2ccccc2)(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C33H31AsO3S/c1-28-22-24-33(25-23-28)38(35,36)37-34(30-16-8-3-9-17-30,31-18-10-4-11-19-31,32-20-12-5-13-21-32)27-26-29-14-6-2-7-15-29/h2-25H,26-27H2,1H3
InChIKeyOXDKOEIYNCKKHV-UHFFFAOYSA-N
MW582.60 g/mol
LogP5.56
Rot. Bonds9

About [triphenyl(2-phenylethyl)-λ5-arsanyl] 4-methylbenzenesulfonate

[triphenyl(2-phenylethyl)-λ5-arsanyl] 4-methylbenzenesulfonate (PubChem CID 88707848) has the molecular formula C33H31AsO3S and a molecular weight of 582.60 g/mol. Its IUPAC name is [triphenyl(2-phenylethyl)-λ5-arsanyl] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[triphenyl(2-phenylethyl)-λ5-arsanyl] 4-methylbenzenesulfonate
PubChem CID88707848
Molecular FormulaC33H31AsO3S
Molecular Weight582.60 g/mol
Exact Mass582.12
IUPAC Name[triphenyl(2-phenylethyl)-λ5-arsanyl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)O[As](CCc2ccccc2)(c2ccccc2)(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C33H31AsO3S/c1-28-22-24-33(25-23-28)38(35,36)37-34(30-16-8-3-9-17-30,31-18-10-4-11-19-31,32-20-12-5-13-21-32)27-26-29-14-6-2-7-15-29/h2-25H,26-27H2,1H3
InChIKeyOXDKOEIYNCKKHV-UHFFFAOYSA-N
XLogP5.56
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500582.60
LogP ≤ 55.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(2-phenylethoxy)ethyl 4-methylbenzenesulfonate
CID 86626720
[methyl(3-phenylpropyl)amino] 4-methylbenzenesulfonate;3-phenylpropan-1-ol
CID 161089743
(1-oxo-4-phenylbutan-2-yl) 4-methylbenzenesulfonate
CID 11782120
[methyl(triphenyl)-λ5-arsanyl] benzenesulfonate
CID 88708524
CID 172832432
CID 172832432
chloromethylbenzene;methyl 4-methylbenzenesulfonate
CID 174804366
(1,1-dichloro-4-phenylbutan-2-yl) 4-methylbenzenesulfonate
CID 134875264
(6-phenylhexoxycarbonylamino) 4-methylbenzenesulfonate
CID 145442713
1-phenylhex-4-yn-3-yl 4-methylbenzenesulfonate
CID 138982909
4-methylbenzenesulfonyl chloride;3-phenylpropan-1-ol;3-phenylpropyl 4-methylbenzenesulfonate
CID 159535184
2-(4-methylphenyl)(113C)ethyl 4-methylbenzenesulfonate
CID 102306165
[(E)-2-phenylethenyl] 4-methylbenzenesulfonate
CID 42643365

Frequently Asked Questions

What is the IUPAC name of [triphenyl(2-phenylethyl)-λ5-arsanyl] 4-methylbenzenesulfonate?
The IUPAC name of [triphenyl(2-phenylethyl)-λ5-arsanyl] 4-methylbenzenesulfonate (CID 88707848) is [triphenyl(2-phenylethyl)-λ5-arsanyl] 4-methylbenzenesulfonate.
What is the SMILES notation for [triphenyl(2-phenylethyl)-λ5-arsanyl] 4-methylbenzenesulfonate?
The canonical SMILES for [triphenyl(2-phenylethyl)-λ5-arsanyl] 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)O[As](CCc2ccccc2)(c2ccccc2)(c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of [triphenyl(2-phenylethyl)-λ5-arsanyl] 4-methylbenzenesulfonate?
The InChIKey is OXDKOEIYNCKKHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H31AsO3S/c1-28-22-24-33(25-23-28)38(35,36)37-34(30-16-8-3-9-17-30,31-18-10-4-11-19-31,32-20-12-5-13-21-32)27-26-29-14-6-2-7-15-29/h2-25H,26-27H2,1H3.
What are the key properties of [triphenyl(2-phenylethyl)-λ5-arsanyl] 4-methylbenzenesulfonate?
[triphenyl(2-phenylethyl)-λ5-arsanyl] 4-methylbenzenesulfonate has a molecular weight of 582.60 g/mol, XLogP of 5.56, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [triphenyl(2-phenylethyl)-λ5-arsanyl] 4-methylbenzenesulfonate is sourced from PubChem (CID 88707848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).