methyl 2,3,5,6-tetrachloro-4-methylsulfanylcarbonylbenzoate

C10H6Cl4O3S — CID 19583

IUPACmethyl 2,3,5,6-tetrachloro-4-methylsulfanylcarbonylbenzoate
SMILESCOC(=O)c1c(Cl)c(Cl)c(C(=O)SC)c(Cl)c1Cl
InChIInChI=1S/C10H6Cl4O3S/c1-17-9(15)3-5(11)7(13)4(10(16)18-2)8(14)6(3)12/h1-2H3
InChIKeyKNDXZFMNQKSIHU-UHFFFAOYSA-N
MW348.03 g/mol
LogP4.59
Rot. Bonds2

About methyl 2,3,5,6-tetrachloro-4-methylsulfanylcarbonylbenzoate

methyl 2,3,5,6-tetrachloro-4-methylsulfanylcarbonylbenzoate (PubChem CID 19583) has the molecular formula C10H6Cl4O3S and a molecular weight of 348.03 g/mol. Its IUPAC name is methyl 2,3,5,6-tetrachloro-4-methylsulfanylcarbonylbenzoate.

Molecular Properties

Compound Namemethyl 2,3,5,6-tetrachloro-4-methylsulfanylcarbonylbenzoate
PubChem CID19583
Molecular FormulaC10H6Cl4O3S
Molecular Weight348.03 g/mol
Exact Mass345.88
IUPAC Namemethyl 2,3,5,6-tetrachloro-4-methylsulfanylcarbonylbenzoate
SMILESCOC(=O)c1c(Cl)c(Cl)c(C(=O)SC)c(Cl)c1Cl
InChIInChI=1S/C10H6Cl4O3S/c1-17-9(15)3-5(11)7(13)4(10(16)18-2)8(14)6(3)12/h1-2H3
InChIKeyKNDXZFMNQKSIHU-UHFFFAOYSA-N
XLogP4.59
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.03
LogP ≤ 54.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Related Compounds

Dacthal
CID 2943
Chlorthal-monomethyl
CID 13455
Methyl 2,3,5,6-tetrachlorobenzoate
CID 286730
Dioctyl 2,3,5,6-tetrachlorobenzene-1,4-dicarboxylate
CID 256609
Ethyl pentachlorobenzoate
CID 129815285
Dimethyl 2,3,5-trichloro-6-fluorobenzene-1,4-dicarboxylate
CID 87308853
Dimethyl 2,3-dichloro-5,6-difluorobenzene-1,4-dicarboxylate
CID 87308987
Dibutyl 2,3,5,6-tetrachlorobenzene-1,4-dicarboxylate
CID 263057
Dipentyl 2,3,5,6-tetrachloroterephthalate
CID 263060
Diethyl 2,3,5,6-tetrachlorobenzene-1,4-dicarboxylate
CID 352134
Diprop-2-ynyl 2,3,5,6-tetrachlorobenzene-1,4-dicarboxylate
CID 352137
Methyl pentachlorobenzoate
CID 12827694

Frequently Asked Questions

What is the IUPAC name of methyl 2,3,5,6-tetrachloro-4-methylsulfanylcarbonylbenzoate?
The IUPAC name of methyl 2,3,5,6-tetrachloro-4-methylsulfanylcarbonylbenzoate (CID 19583) is methyl 2,3,5,6-tetrachloro-4-methylsulfanylcarbonylbenzoate.
What is the SMILES notation for methyl 2,3,5,6-tetrachloro-4-methylsulfanylcarbonylbenzoate?
The canonical SMILES for methyl 2,3,5,6-tetrachloro-4-methylsulfanylcarbonylbenzoate is COC(=O)c1c(Cl)c(Cl)c(C(=O)SC)c(Cl)c1Cl.
What is the InChIKey of methyl 2,3,5,6-tetrachloro-4-methylsulfanylcarbonylbenzoate?
The InChIKey is KNDXZFMNQKSIHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H6Cl4O3S/c1-17-9(15)3-5(11)7(13)4(10(16)18-2)8(14)6(3)12/h1-2H3.
What are the key properties of methyl 2,3,5,6-tetrachloro-4-methylsulfanylcarbonylbenzoate?
methyl 2,3,5,6-tetrachloro-4-methylsulfanylcarbonylbenzoate has a molecular weight of 348.03 g/mol, XLogP of 4.59, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2,3,5,6-tetrachloro-4-methylsulfanylcarbonylbenzoate is sourced from PubChem (CID 19583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).