methyl 2-[1,3,7,9-tetrachloro-8-(2-methoxy-2-oxoethyl)phenoxathiin-2-yl]acetate

C18H12Cl4O5S — CID 19906750

IUPACmethyl 2-[1,3,7,9-tetrachloro-8-(2-methoxy-2-oxoethyl)phenoxathiin-2-yl]acetate
SMILESCOC(=O)Cc1c(Cl)cc2c(c1Cl)Sc1c(cc(Cl)c(CC(=O)OC)c1Cl)O2
InChIInChI=1S/C18H12Cl4O5S/c1-25-13(23)3-7-9(19)5-11-17(15(7)21)28-18-12(27-11)6-10(20)8(16(18)22)4-14(24)26-2/h5-6H,3-4H2,1-2H3
InChIKeyMHUWDOCLAPCSKD-UHFFFAOYSA-N
MW482.17 g/mol
LogP5.99
Rot. Bonds4

About methyl 2-[1,3,7,9-tetrachloro-8-(2-methoxy-2-oxoethyl)phenoxathiin-2-yl]acetate

methyl 2-[1,3,7,9-tetrachloro-8-(2-methoxy-2-oxoethyl)phenoxathiin-2-yl]acetate (PubChem CID 19906750) has the molecular formula C18H12Cl4O5S and a molecular weight of 482.17 g/mol. Its IUPAC name is methyl 2-[1,3,7,9-tetrachloro-8-(2-methoxy-2-oxoethyl)phenoxathiin-2-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[1,3,7,9-tetrachloro-8-(2-methoxy-2-oxoethyl)phenoxathiin-2-yl]acetate
PubChem CID19906750
Molecular FormulaC18H12Cl4O5S
Molecular Weight482.17 g/mol
Exact Mass479.92
IUPAC Namemethyl 2-[1,3,7,9-tetrachloro-8-(2-methoxy-2-oxoethyl)phenoxathiin-2-yl]acetate
SMILESCOC(=O)Cc1c(Cl)cc2c(c1Cl)Sc1c(cc(Cl)c(CC(=O)OC)c1Cl)O2
InChIInChI=1S/C18H12Cl4O5S/c1-25-13(23)3-7-9(19)5-11-17(15(7)21)28-18-12(27-11)6-10(20)8(16(18)22)4-14(24)26-2/h5-6H,3-4H2,1-2H3
InChIKeyMHUWDOCLAPCSKD-UHFFFAOYSA-N
XLogP5.99
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.17
LogP ≤ 55.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

Phenoxathiin, 1,3,7,9-tetrachloro-2,8-dimethyl-
CID 10406557
Methyl 3,7-dichlorophenoxathiine-2-carboxylate
CID 19906677
1,3,7,9-Tetrachloro-2,8-diethylphenoxathiine
CID 19906715
1-(8-Acetyl-1,3,7,9-tetrachlorophenoxathiin-2-yl)ethanone
CID 19906729
Dimethyl 1,3,6,9-tetrachlorophenoxathiine-2,8-dicarboxylate
CID 19906744
Dimethyl 1,3,7,9-tetrachlorophenoxathiine-2,8-dicarboxylate
CID 19906796
(8-Benzoyl-1,3,7,9-tetrachlorophenoxathiin-2-yl)-phenylmethanone
CID 19906799
1,3,7-Trichloro-8-(methoxymethyl)phenoxathiine
CID 19906843
2-(7-Chlorophenoxathiin-2-yl)propanoic acid
CID 21511238
2-(7-Chlorophenoxathiin-2-yl)butanoic acid
CID 21511325

Frequently Asked Questions

What is the IUPAC name of methyl 2-[1,3,7,9-tetrachloro-8-(2-methoxy-2-oxoethyl)phenoxathiin-2-yl]acetate?
The IUPAC name of methyl 2-[1,3,7,9-tetrachloro-8-(2-methoxy-2-oxoethyl)phenoxathiin-2-yl]acetate (CID 19906750) is methyl 2-[1,3,7,9-tetrachloro-8-(2-methoxy-2-oxoethyl)phenoxathiin-2-yl]acetate.
What is the SMILES notation for methyl 2-[1,3,7,9-tetrachloro-8-(2-methoxy-2-oxoethyl)phenoxathiin-2-yl]acetate?
The canonical SMILES for methyl 2-[1,3,7,9-tetrachloro-8-(2-methoxy-2-oxoethyl)phenoxathiin-2-yl]acetate is COC(=O)Cc1c(Cl)cc2c(c1Cl)Sc1c(cc(Cl)c(CC(=O)OC)c1Cl)O2.
What is the InChIKey of methyl 2-[1,3,7,9-tetrachloro-8-(2-methoxy-2-oxoethyl)phenoxathiin-2-yl]acetate?
The InChIKey is MHUWDOCLAPCSKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12Cl4O5S/c1-25-13(23)3-7-9(19)5-11-17(15(7)21)28-18-12(27-11)6-10(20)8(16(18)22)4-14(24)26-2/h5-6H,3-4H2,1-2H3.
What are the key properties of methyl 2-[1,3,7,9-tetrachloro-8-(2-methoxy-2-oxoethyl)phenoxathiin-2-yl]acetate?
methyl 2-[1,3,7,9-tetrachloro-8-(2-methoxy-2-oxoethyl)phenoxathiin-2-yl]acetate has a molecular weight of 482.17 g/mol, XLogP of 5.99, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[1,3,7,9-tetrachloro-8-(2-methoxy-2-oxoethyl)phenoxathiin-2-yl]acetate is sourced from PubChem (CID 19906750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).