(4-bromo-2-chlorophenyl) 2-benzhydrylsulfanylacetate

C21H16BrClO2S — CID 2536161

IUPAC(4-bromo-2-chlorophenyl) 2-benzhydrylsulfanylacetate
SMILESO=C(CSC(c1ccccc1)c1ccccc1)Oc1ccc(Br)cc1Cl
InChIInChI=1S/C21H16BrClO2S/c22-17-11-12-19(18(23)13-17)25-20(24)14-26-21(15-7-3-1-4-8-15)16-9-5-2-6-10-16/h1-13,21H,14H2
InChIKeyKGFTZADBEBXFBO-UHFFFAOYSA-N
MW447.78 g/mol
LogP6.53
Rot. Bonds6

About (4-bromo-2-chlorophenyl) 2-benzhydrylsulfanylacetate

(4-bromo-2-chlorophenyl) 2-benzhydrylsulfanylacetate (PubChem CID 2536161) has the molecular formula C21H16BrClO2S and a molecular weight of 447.78 g/mol. Its IUPAC name is (4-bromo-2-chlorophenyl) 2-benzhydrylsulfanylacetate.

Molecular Properties

Compound Name(4-bromo-2-chlorophenyl) 2-benzhydrylsulfanylacetate
PubChem CID2536161
Molecular FormulaC21H16BrClO2S
Molecular Weight447.78 g/mol
Exact Mass445.97
IUPAC Name(4-bromo-2-chlorophenyl) 2-benzhydrylsulfanylacetate
SMILESO=C(CSC(c1ccccc1)c1ccccc1)Oc1ccc(Br)cc1Cl
InChIInChI=1S/C21H16BrClO2S/c22-17-11-12-19(18(23)13-17)25-20(24)14-26-21(15-7-3-1-4-8-15)16-9-5-2-6-10-16/h1-13,21H,14H2
InChIKeyKGFTZADBEBXFBO-UHFFFAOYSA-N
XLogP6.53
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.78
LogP ≤ 56.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(4-bromo-2-chlorophenyl) 2-(2-bromo-4-phenylphenoxy)acetate
CID 23012558
2-(4-bromo-2-chlorophenoxy)-1-phenylethanol
CID 60725947
(2R)-2-(4-bromo-2-chlorophenoxy)-2-phenyl-1-pyrrolidin-1-ylethanone
CID 7700719
2-(4-bromo-2-chlorophenoxy)-N-[(4-methylphenyl)-phenylmethyl]acetamide
CID 43917017
(2R)-2-(4-bromo-2-chlorophenoxy)-2-phenyl-1-piperidin-1-ylethanone
CID 7700726
(2S)-2-(4-bromo-2-chlorophenoxy)-2-phenyl-1-piperidin-1-ylethanone
CID 7700724
(4-bromo-2-chlorophenyl) 3-(1,4-dioxo-3H-phthalazin-2-yl)propanoate
CID 55381192
3-[[2-(4-bromo-2-chlorophenoxy)acetyl]amino]-3-phenylpropanoic acid
CID 45461596
(4-bromo-2-chlorophenyl) 3-(5-phenyl-1,3-oxazol-2-yl)propanoate
CID 16591931
2-(4-bromo-2-chlorophenoxy)-N-[(2S)-2-phenylpropyl]acetamide
CID 7809627
(4-bromo-2-chlorophenyl) 2-fluorobenzoate
CID 23011823
(4-bromo-2-chlorophenyl) 2-(2-phenoxyethoxy)benzoate
CID 23012046

Frequently Asked Questions

What is the IUPAC name of (4-bromo-2-chlorophenyl) 2-benzhydrylsulfanylacetate?
The IUPAC name of (4-bromo-2-chlorophenyl) 2-benzhydrylsulfanylacetate (CID 2536161) is (4-bromo-2-chlorophenyl) 2-benzhydrylsulfanylacetate.
What is the SMILES notation for (4-bromo-2-chlorophenyl) 2-benzhydrylsulfanylacetate?
The canonical SMILES for (4-bromo-2-chlorophenyl) 2-benzhydrylsulfanylacetate is O=C(CSC(c1ccccc1)c1ccccc1)Oc1ccc(Br)cc1Cl.
What is the InChIKey of (4-bromo-2-chlorophenyl) 2-benzhydrylsulfanylacetate?
The InChIKey is KGFTZADBEBXFBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16BrClO2S/c22-17-11-12-19(18(23)13-17)25-20(24)14-26-21(15-7-3-1-4-8-15)16-9-5-2-6-10-16/h1-13,21H,14H2.
What are the key properties of (4-bromo-2-chlorophenyl) 2-benzhydrylsulfanylacetate?
(4-bromo-2-chlorophenyl) 2-benzhydrylsulfanylacetate has a molecular weight of 447.78 g/mol, XLogP of 6.53, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-bromo-2-chlorophenyl) 2-benzhydrylsulfanylacetate is sourced from PubChem (CID 2536161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).