(4-phenylsulfanylphenyl) 4-methyl-2,6-diphenylbenzenesulfonate

C31H24O3S2 — CID 54542891

IUPAC(4-phenylsulfanylphenyl) 4-methyl-2,6-diphenylbenzenesulfonate
SMILESCc1cc(-c2ccccc2)c(S(=O)(=O)Oc2ccc(Sc3ccccc3)cc2)c(-c2ccccc2)c1
InChIInChI=1S/C31H24O3S2/c1-23-21-29(24-11-5-2-6-12-24)31(30(22-23)25-13-7-3-8-14-25)36(32,33)34-26-17-19-28(20-18-26)35-27-15-9-4-10-16-27/h2-22H,1H3
InChIKeyZEMPFGLPUFYIQB-UHFFFAOYSA-N
MW508.66 g/mol
LogP8.25
Rot. Bonds7

About (4-phenylsulfanylphenyl) 4-methyl-2,6-diphenylbenzenesulfonate

(4-phenylsulfanylphenyl) 4-methyl-2,6-diphenylbenzenesulfonate (PubChem CID 54542891) has the molecular formula C31H24O3S2 and a molecular weight of 508.66 g/mol. Its IUPAC name is (4-phenylsulfanylphenyl) 4-methyl-2,6-diphenylbenzenesulfonate.

Molecular Properties

Compound Name(4-phenylsulfanylphenyl) 4-methyl-2,6-diphenylbenzenesulfonate
PubChem CID54542891
Molecular FormulaC31H24O3S2
Molecular Weight508.66 g/mol
Exact Mass508.12
IUPAC Name(4-phenylsulfanylphenyl) 4-methyl-2,6-diphenylbenzenesulfonate
SMILESCc1cc(-c2ccccc2)c(S(=O)(=O)Oc2ccc(Sc3ccccc3)cc2)c(-c2ccccc2)c1
InChIInChI=1S/C31H24O3S2/c1-23-21-29(24-11-5-2-6-12-24)31(30(22-23)25-13-7-3-8-14-25)36(32,33)34-26-17-19-28(20-18-26)35-27-15-9-4-10-16-27/h2-22H,1H3
InChIKeyZEMPFGLPUFYIQB-UHFFFAOYSA-N
XLogP8.25
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.66
LogP ≤ 58.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4-phenylsulfanylphenyl) 4-methyl-2,6-diphenylbenzenesulfonate?
The IUPAC name of (4-phenylsulfanylphenyl) 4-methyl-2,6-diphenylbenzenesulfonate (CID 54542891) is (4-phenylsulfanylphenyl) 4-methyl-2,6-diphenylbenzenesulfonate.
What is the SMILES notation for (4-phenylsulfanylphenyl) 4-methyl-2,6-diphenylbenzenesulfonate?
The canonical SMILES for (4-phenylsulfanylphenyl) 4-methyl-2,6-diphenylbenzenesulfonate is Cc1cc(-c2ccccc2)c(S(=O)(=O)Oc2ccc(Sc3ccccc3)cc2)c(-c2ccccc2)c1.
What is the InChIKey of (4-phenylsulfanylphenyl) 4-methyl-2,6-diphenylbenzenesulfonate?
The InChIKey is ZEMPFGLPUFYIQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H24O3S2/c1-23-21-29(24-11-5-2-6-12-24)31(30(22-23)25-13-7-3-8-14-25)36(32,33)34-26-17-19-28(20-18-26)35-27-15-9-4-10-16-27/h2-22H,1H3.
What are the key properties of (4-phenylsulfanylphenyl) 4-methyl-2,6-diphenylbenzenesulfonate?
(4-phenylsulfanylphenyl) 4-methyl-2,6-diphenylbenzenesulfonate has a molecular weight of 508.66 g/mol, XLogP of 8.25, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-phenylsulfanylphenyl) 4-methyl-2,6-diphenylbenzenesulfonate is sourced from PubChem (CID 54542891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).