sulfanyl 2,2,2-tris(4-methylphenyl)acetate

C23H22O2S — CID 87700821

IUPACsulfanyl 2,2,2-tris(4-methylphenyl)acetate
SMILESCc1ccc(C(C(=O)OS)(c2ccc(C)cc2)c2ccc(C)cc2)cc1
InChIInChI=1S/C23H22O2S/c1-16-4-10-19(11-5-16)23(22(24)25-26,20-12-6-17(2)7-13-20)21-14-8-18(3)9-15-21/h4-15,26H,1-3H3
InChIKeyKDBWPUPZEPDREZ-UHFFFAOYSA-N
MW362.49 g/mol
LogP5.33
Rot. Bonds4

About sulfanyl 2,2,2-tris(4-methylphenyl)acetate

sulfanyl 2,2,2-tris(4-methylphenyl)acetate (PubChem CID 87700821) has the molecular formula C23H22O2S and a molecular weight of 362.49 g/mol. Its IUPAC name is sulfanyl 2,2,2-tris(4-methylphenyl)acetate.

Molecular Properties

Compound Namesulfanyl 2,2,2-tris(4-methylphenyl)acetate
PubChem CID87700821
Molecular FormulaC23H22O2S
Molecular Weight362.49 g/mol
Exact Mass362.13
IUPAC Namesulfanyl 2,2,2-tris(4-methylphenyl)acetate
SMILESCc1ccc(C(C(=O)OS)(c2ccc(C)cc2)c2ccc(C)cc2)cc1
InChIInChI=1S/C23H22O2S/c1-16-4-10-19(11-5-16)23(22(24)25-26,20-12-6-17(2)7-13-20)21-14-8-18(3)9-15-21/h4-15,26H,1-3H3
InChIKeyKDBWPUPZEPDREZ-UHFFFAOYSA-N
XLogP5.33
TPSA26.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500362.49
LogP ≤ 55.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of sulfanyl 2,2,2-tris(4-methylphenyl)acetate?
The IUPAC name of sulfanyl 2,2,2-tris(4-methylphenyl)acetate (CID 87700821) is sulfanyl 2,2,2-tris(4-methylphenyl)acetate.
What is the SMILES notation for sulfanyl 2,2,2-tris(4-methylphenyl)acetate?
The canonical SMILES for sulfanyl 2,2,2-tris(4-methylphenyl)acetate is Cc1ccc(C(C(=O)OS)(c2ccc(C)cc2)c2ccc(C)cc2)cc1.
What is the InChIKey of sulfanyl 2,2,2-tris(4-methylphenyl)acetate?
The InChIKey is KDBWPUPZEPDREZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22O2S/c1-16-4-10-19(11-5-16)23(22(24)25-26,20-12-6-17(2)7-13-20)21-14-8-18(3)9-15-21/h4-15,26H,1-3H3.
What are the key properties of sulfanyl 2,2,2-tris(4-methylphenyl)acetate?
sulfanyl 2,2,2-tris(4-methylphenyl)acetate has a molecular weight of 362.49 g/mol, XLogP of 5.33, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for sulfanyl 2,2,2-tris(4-methylphenyl)acetate is sourced from PubChem (CID 87700821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).