methyl 4-[2-(4-bromophenyl)sulfanylacetyl]oxybenzoate

C16H13BrO4S — CID 2677913

IUPACmethyl 4-[2-(4-bromophenyl)sulfanylacetyl]oxybenzoate
SMILESCOC(=O)c1ccc(OC(=O)CSc2ccc(Br)cc2)cc1
InChIInChI=1S/C16H13BrO4S/c1-20-16(19)11-2-6-13(7-3-11)21-15(18)10-22-14-8-4-12(17)5-9-14/h2-9H,10H2,1H3
InChIKeyFKPNOBFDGFEAMN-UHFFFAOYSA-N
MW381.25 g/mol
LogP3.93
Rot. Bonds5

About methyl 4-[2-(4-bromophenyl)sulfanylacetyl]oxybenzoate

methyl 4-[2-(4-bromophenyl)sulfanylacetyl]oxybenzoate (PubChem CID 2677913) has the molecular formula C16H13BrO4S and a molecular weight of 381.25 g/mol. Its IUPAC name is methyl 4-[2-(4-bromophenyl)sulfanylacetyl]oxybenzoate.

Molecular Properties

Compound Namemethyl 4-[2-(4-bromophenyl)sulfanylacetyl]oxybenzoate
PubChem CID2677913
Molecular FormulaC16H13BrO4S
Molecular Weight381.25 g/mol
Exact Mass379.97
IUPAC Namemethyl 4-[2-(4-bromophenyl)sulfanylacetyl]oxybenzoate
SMILESCOC(=O)c1ccc(OC(=O)CSc2ccc(Br)cc2)cc1
InChIInChI=1S/C16H13BrO4S/c1-20-16(19)11-2-6-13(7-3-11)21-15(18)10-22-14-8-4-12(17)5-9-14/h2-9H,10H2,1H3
InChIKeyFKPNOBFDGFEAMN-UHFFFAOYSA-N
XLogP3.93
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.25
LogP ≤ 53.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[2-(4-bromophenyl)sulfanylacetyl]oxybenzoate?
The IUPAC name of methyl 4-[2-(4-bromophenyl)sulfanylacetyl]oxybenzoate (CID 2677913) is methyl 4-[2-(4-bromophenyl)sulfanylacetyl]oxybenzoate.
What is the SMILES notation for methyl 4-[2-(4-bromophenyl)sulfanylacetyl]oxybenzoate?
The canonical SMILES for methyl 4-[2-(4-bromophenyl)sulfanylacetyl]oxybenzoate is COC(=O)c1ccc(OC(=O)CSc2ccc(Br)cc2)cc1.
What is the InChIKey of methyl 4-[2-(4-bromophenyl)sulfanylacetyl]oxybenzoate?
The InChIKey is FKPNOBFDGFEAMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13BrO4S/c1-20-16(19)11-2-6-13(7-3-11)21-15(18)10-22-14-8-4-12(17)5-9-14/h2-9H,10H2,1H3.
What are the key properties of methyl 4-[2-(4-bromophenyl)sulfanylacetyl]oxybenzoate?
methyl 4-[2-(4-bromophenyl)sulfanylacetyl]oxybenzoate has a molecular weight of 381.25 g/mol, XLogP of 3.93, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[2-(4-bromophenyl)sulfanylacetyl]oxybenzoate is sourced from PubChem (CID 2677913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).