(4-methylsulfanylphenyl)-diphenylsulfanium;3,4,5-triphenoxy-2-phenylbenzoate

C50H38O5S2 — CID 87836009

IUPAC(4-methylsulfanylphenyl)-diphenylsulfanium;3,4,5-triphenoxy-2-phenylbenzoate
SMILESCSc1ccc([S+](c2ccccc2)c2ccccc2)cc1.O=C([O-])c1cc(Oc2ccccc2)c(Oc2ccccc2)c(Oc2ccccc2)c1-c1ccccc1
InChIInChI=1S/C31H22O5.C19H17S2/c32-31(33)26-21-27(34-23-15-7-2-8-16-23)29(35-24-17-9-3-10-18-24)30(36-25-19-11-4-12-20-25)28(26)22-13-5-1-6-14-22;1-20-16-12-14-19(15-13-16)21(17-8-4-2-5-9-17)18-10-6-3-7-11-18/h1-21H,(H,32,33);2-15H,1H3/q;+1/p-1
InChIKeyAXLUJDDRKMTOFB-UHFFFAOYSA-M
MW782.98 g/mol
LogP12.60
Rot. Bonds12

About (4-methylsulfanylphenyl)-diphenylsulfanium;3,4,5-triphenoxy-2-phenylbenzoate

(4-methylsulfanylphenyl)-diphenylsulfanium;3,4,5-triphenoxy-2-phenylbenzoate (PubChem CID 87836009) has the molecular formula C50H38O5S2 and a molecular weight of 782.98 g/mol. Its IUPAC name is (4-methylsulfanylphenyl)-diphenylsulfanium;3,4,5-triphenoxy-2-phenylbenzoate.

Molecular Properties

Compound Name(4-methylsulfanylphenyl)-diphenylsulfanium;3,4,5-triphenoxy-2-phenylbenzoate
PubChem CID87836009
Molecular FormulaC50H38O5S2
Molecular Weight782.98 g/mol
Exact Mass782.22
IUPAC Name(4-methylsulfanylphenyl)-diphenylsulfanium;3,4,5-triphenoxy-2-phenylbenzoate
SMILESCSc1ccc([S+](c2ccccc2)c2ccccc2)cc1.O=C([O-])c1cc(Oc2ccccc2)c(Oc2ccccc2)c(Oc2ccccc2)c1-c1ccccc1
InChIInChI=1S/C31H22O5.C19H17S2/c32-31(33)26-21-27(34-23-15-7-2-8-16-23)29(35-24-17-9-3-10-18-24)30(36-25-19-11-4-12-20-25)28(26)22-13-5-1-6-14-22;1-20-16-12-14-19(15-13-16)21(17-8-4-2-5-9-17)18-10-6-3-7-11-18/h1-21H,(H,32,33);2-15H,1H3/q;+1/p-1
InChIKeyAXLUJDDRKMTOFB-UHFFFAOYSA-M
XLogP12.60
TPSA67.82 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500782.98
LogP ≤ 512.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4-methylsulfanylphenyl)-diphenylsulfanium;3,4,5-triphenoxy-2-phenylbenzoate?
The IUPAC name of (4-methylsulfanylphenyl)-diphenylsulfanium;3,4,5-triphenoxy-2-phenylbenzoate (CID 87836009) is (4-methylsulfanylphenyl)-diphenylsulfanium;3,4,5-triphenoxy-2-phenylbenzoate.
What is the SMILES notation for (4-methylsulfanylphenyl)-diphenylsulfanium;3,4,5-triphenoxy-2-phenylbenzoate?
The canonical SMILES for (4-methylsulfanylphenyl)-diphenylsulfanium;3,4,5-triphenoxy-2-phenylbenzoate is CSc1ccc([S+](c2ccccc2)c2ccccc2)cc1.O=C([O-])c1cc(Oc2ccccc2)c(Oc2ccccc2)c(Oc2ccccc2)c1-c1ccccc1.
What is the InChIKey of (4-methylsulfanylphenyl)-diphenylsulfanium;3,4,5-triphenoxy-2-phenylbenzoate?
The InChIKey is AXLUJDDRKMTOFB-UHFFFAOYSA-M. The full InChI is InChI=1S/C31H22O5.C19H17S2/c32-31(33)26-21-27(34-23-15-7-2-8-16-23)29(35-24-17-9-3-10-18-24)30(36-25-19-11-4-12-20-25)28(26)22-13-5-1-6-14-22;1-20-16-12-14-19(15-13-16)21(17-8-4-2-5-9-17)18-10-6-3-7-11-18/h1-21H,(H,32,33);2-15H,1H3/q;+1/p-1.
What are the key properties of (4-methylsulfanylphenyl)-diphenylsulfanium;3,4,5-triphenoxy-2-phenylbenzoate?
(4-methylsulfanylphenyl)-diphenylsulfanium;3,4,5-triphenoxy-2-phenylbenzoate has a molecular weight of 782.98 g/mol, XLogP of 12.60, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methylsulfanylphenyl)-diphenylsulfanium;3,4,5-triphenoxy-2-phenylbenzoate is sourced from PubChem (CID 87836009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).