methyl 2-[1-(4-chlorophenoxy)-1-oxopropan-2-yl]sulfanylbenzoate

C17H15ClO4S — CID 70615300

IUPACmethyl 2-[1-(4-chlorophenoxy)-1-oxopropan-2-yl]sulfanylbenzoate
SMILESCOC(=O)c1ccccc1SC(C)C(=O)Oc1ccc(Cl)cc1
InChIInChI=1S/C17H15ClO4S/c1-11(16(19)22-13-9-7-12(18)8-10-13)23-15-6-4-3-5-14(15)17(20)21-2/h3-11H,1-2H3
InChIKeyGTDWHQZOJNVCPW-UHFFFAOYSA-N
MW350.82 g/mol
LogP4.21
Rot. Bonds5

About methyl 2-[1-(4-chlorophenoxy)-1-oxopropan-2-yl]sulfanylbenzoate

methyl 2-[1-(4-chlorophenoxy)-1-oxopropan-2-yl]sulfanylbenzoate (PubChem CID 70615300) has the molecular formula C17H15ClO4S and a molecular weight of 350.82 g/mol. Its IUPAC name is methyl 2-[1-(4-chlorophenoxy)-1-oxopropan-2-yl]sulfanylbenzoate.

Molecular Properties

Compound Namemethyl 2-[1-(4-chlorophenoxy)-1-oxopropan-2-yl]sulfanylbenzoate
PubChem CID70615300
Molecular FormulaC17H15ClO4S
Molecular Weight350.82 g/mol
Exact Mass350.04
IUPAC Namemethyl 2-[1-(4-chlorophenoxy)-1-oxopropan-2-yl]sulfanylbenzoate
SMILESCOC(=O)c1ccccc1SC(C)C(=O)Oc1ccc(Cl)cc1
InChIInChI=1S/C17H15ClO4S/c1-11(16(19)22-13-9-7-12(18)8-10-13)23-15-6-4-3-5-14(15)17(20)21-2/h3-11H,1-2H3
InChIKeyGTDWHQZOJNVCPW-UHFFFAOYSA-N
XLogP4.21
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.82
LogP ≤ 54.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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methyl (2S)-2-[2-[(4-methoxyphenyl)carbamoyl]phenyl]sulfanylpropanoate
CID 94033049
methyl 2-[[2-(4-chlorophenyl)sulfanylphenyl]methylsulfanyl]benzoate
CID 2765521
methyl 2-(2-methylpropanoylsulfanyl)benzoate
CID 101020581
methyl 2-[[2-(4-chlorophenoxy)acetyl]amino]benzoate
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CID 888208
methyl 4-(4-chlorobenzoyl)oxybenzoate
CID 4943503
methyl 2-[2-[(4-chloro-3-fluorophenyl)carbamoyl]phenyl]sulfanylpropanoate
CID 55881305
bis(4-chlorophenyl) 2-(4-methoxyphenyl)propanedioate
CID 142461311
bis(4-chlorophenyl) 2-methoxybenzene-1,3-dicarboxylate
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di(113C)methyl benzene-1,2-dicarboxylate
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methyl 2-(N-phenoxycarbonylanilino)sulfanylbenzoate
CID 54034535

Frequently Asked Questions

What is the IUPAC name of methyl 2-[1-(4-chlorophenoxy)-1-oxopropan-2-yl]sulfanylbenzoate?
The IUPAC name of methyl 2-[1-(4-chlorophenoxy)-1-oxopropan-2-yl]sulfanylbenzoate (CID 70615300) is methyl 2-[1-(4-chlorophenoxy)-1-oxopropan-2-yl]sulfanylbenzoate.
What is the SMILES notation for methyl 2-[1-(4-chlorophenoxy)-1-oxopropan-2-yl]sulfanylbenzoate?
The canonical SMILES for methyl 2-[1-(4-chlorophenoxy)-1-oxopropan-2-yl]sulfanylbenzoate is COC(=O)c1ccccc1SC(C)C(=O)Oc1ccc(Cl)cc1.
What is the InChIKey of methyl 2-[1-(4-chlorophenoxy)-1-oxopropan-2-yl]sulfanylbenzoate?
The InChIKey is GTDWHQZOJNVCPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15ClO4S/c1-11(16(19)22-13-9-7-12(18)8-10-13)23-15-6-4-3-5-14(15)17(20)21-2/h3-11H,1-2H3.
What are the key properties of methyl 2-[1-(4-chlorophenoxy)-1-oxopropan-2-yl]sulfanylbenzoate?
methyl 2-[1-(4-chlorophenoxy)-1-oxopropan-2-yl]sulfanylbenzoate has a molecular weight of 350.82 g/mol, XLogP of 4.21, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[1-(4-chlorophenoxy)-1-oxopropan-2-yl]sulfanylbenzoate is sourced from PubChem (CID 70615300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).