(4-methoxyphenyl) 2-benzhydrylsulfanylacetate

C22H20O3S — CID 18286545

IUPAC(4-methoxyphenyl) 2-benzhydrylsulfanylacetate
SMILESCOc1ccc(OC(=O)CSC(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C22H20O3S/c1-24-19-12-14-20(15-13-19)25-21(23)16-26-22(17-8-4-2-5-9-17)18-10-6-3-7-11-18/h2-15,22H,16H2,1H3
InChIKeyJKSQGSRAGPSHPO-UHFFFAOYSA-N
MW364.47 g/mol
LogP5.12
Rot. Bonds7

About (4-methoxyphenyl) 2-benzhydrylsulfanylacetate

(4-methoxyphenyl) 2-benzhydrylsulfanylacetate (PubChem CID 18286545) has the molecular formula C22H20O3S and a molecular weight of 364.47 g/mol. Its IUPAC name is (4-methoxyphenyl) 2-benzhydrylsulfanylacetate.

Molecular Properties

Compound Name(4-methoxyphenyl) 2-benzhydrylsulfanylacetate
PubChem CID18286545
Molecular FormulaC22H20O3S
Molecular Weight364.47 g/mol
Exact Mass364.11
IUPAC Name(4-methoxyphenyl) 2-benzhydrylsulfanylacetate
SMILESCOc1ccc(OC(=O)CSC(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C22H20O3S/c1-24-19-12-14-20(15-13-19)25-21(23)16-26-22(17-8-4-2-5-9-17)18-10-6-3-7-11-18/h2-15,22H,16H2,1H3
InChIKeyJKSQGSRAGPSHPO-UHFFFAOYSA-N
XLogP5.12
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500364.47
LogP ≤ 55.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

bis(4-methoxyphenyl) propanedioate
CID 12000137
(4-methoxyphenyl) hydrogen carbonate
CID 19016633
methyl (3S)-3-(4-methoxyphenyl)-3-phenylpropanoate
CID 134965407
(7-methoxynaphthalen-2-yl) 2-(2-fluorophenyl)sulfanylacetate
CID 32996649
2-[3-(4-methoxyphenoxy)-1-(4-methoxyphenyl)-3-oxopropyl]benzoic acid
CID 11732250
(4-methoxyphenyl) (2S)-2-acetyloxy-2-phenylacetate
CID 102577965
N-acetyl-2-benzhydrylsulfanylacetamide
CID 23347852
phenyl N-[(4-methoxyphenyl)-phenylmethyl]carbamate
CID 101077412
(4-methoxyphenyl) 2-benzamidoacetate
CID 23275662
bis(4-methoxyphenyl) octanedioate
CID 89115465
(4-methoxyphenyl) 2-(4-methoxyphenyl)acetate
CID 914131
(4-methoxyphenyl) 4-methylpentanoate
CID 78780467

Frequently Asked Questions

What is the IUPAC name of (4-methoxyphenyl) 2-benzhydrylsulfanylacetate?
The IUPAC name of (4-methoxyphenyl) 2-benzhydrylsulfanylacetate (CID 18286545) is (4-methoxyphenyl) 2-benzhydrylsulfanylacetate.
What is the SMILES notation for (4-methoxyphenyl) 2-benzhydrylsulfanylacetate?
The canonical SMILES for (4-methoxyphenyl) 2-benzhydrylsulfanylacetate is COc1ccc(OC(=O)CSC(c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of (4-methoxyphenyl) 2-benzhydrylsulfanylacetate?
The InChIKey is JKSQGSRAGPSHPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20O3S/c1-24-19-12-14-20(15-13-19)25-21(23)16-26-22(17-8-4-2-5-9-17)18-10-6-3-7-11-18/h2-15,22H,16H2,1H3.
What are the key properties of (4-methoxyphenyl) 2-benzhydrylsulfanylacetate?
(4-methoxyphenyl) 2-benzhydrylsulfanylacetate has a molecular weight of 364.47 g/mol, XLogP of 5.12, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methoxyphenyl) 2-benzhydrylsulfanylacetate is sourced from PubChem (CID 18286545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).