dimethyl 1,3,7,9-tetrachlorophenoxathiine-2,8-dicarboxylate

C16H8Cl4O5S — CID 19906796

IUPACdimethyl 1,3,7,9-tetrachlorophenoxathiine-2,8-dicarboxylate
SMILESCOC(=O)c1c(Cl)cc2c(c1Cl)Sc1c(cc(Cl)c(C(=O)OC)c1Cl)O2
InChIInChI=1S/C16H8Cl4O5S/c1-23-15(21)9-5(17)3-7-13(11(9)19)26-14-8(25-7)4-6(18)10(12(14)20)16(22)24-2/h3-4H,1-2H3
InChIKeyBBGODKMSGNREKD-UHFFFAOYSA-N
MW454.11 g/mol
LogP6.13
Rot. Bonds2

About dimethyl 1,3,7,9-tetrachlorophenoxathiine-2,8-dicarboxylate

dimethyl 1,3,7,9-tetrachlorophenoxathiine-2,8-dicarboxylate (PubChem CID 19906796) has the molecular formula C16H8Cl4O5S and a molecular weight of 454.11 g/mol. Its IUPAC name is dimethyl 1,3,7,9-tetrachlorophenoxathiine-2,8-dicarboxylate.

Molecular Properties

Compound Namedimethyl 1,3,7,9-tetrachlorophenoxathiine-2,8-dicarboxylate
PubChem CID19906796
Molecular FormulaC16H8Cl4O5S
Molecular Weight454.11 g/mol
Exact Mass451.88
IUPAC Namedimethyl 1,3,7,9-tetrachlorophenoxathiine-2,8-dicarboxylate
SMILESCOC(=O)c1c(Cl)cc2c(c1Cl)Sc1c(cc(Cl)c(C(=O)OC)c1Cl)O2
InChIInChI=1S/C16H8Cl4O5S/c1-23-15(21)9-5(17)3-7-13(11(9)19)26-14-8(25-7)4-6(18)10(12(14)20)16(22)24-2/h3-4H,1-2H3
InChIKeyBBGODKMSGNREKD-UHFFFAOYSA-N
XLogP6.13
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.11
LogP ≤ 56.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of dimethyl 1,3,7,9-tetrachlorophenoxathiine-2,8-dicarboxylate?
The IUPAC name of dimethyl 1,3,7,9-tetrachlorophenoxathiine-2,8-dicarboxylate (CID 19906796) is dimethyl 1,3,7,9-tetrachlorophenoxathiine-2,8-dicarboxylate.
What is the SMILES notation for dimethyl 1,3,7,9-tetrachlorophenoxathiine-2,8-dicarboxylate?
The canonical SMILES for dimethyl 1,3,7,9-tetrachlorophenoxathiine-2,8-dicarboxylate is COC(=O)c1c(Cl)cc2c(c1Cl)Sc1c(cc(Cl)c(C(=O)OC)c1Cl)O2.
What is the InChIKey of dimethyl 1,3,7,9-tetrachlorophenoxathiine-2,8-dicarboxylate?
The InChIKey is BBGODKMSGNREKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H8Cl4O5S/c1-23-15(21)9-5(17)3-7-13(11(9)19)26-14-8(25-7)4-6(18)10(12(14)20)16(22)24-2/h3-4H,1-2H3.
What are the key properties of dimethyl 1,3,7,9-tetrachlorophenoxathiine-2,8-dicarboxylate?
dimethyl 1,3,7,9-tetrachlorophenoxathiine-2,8-dicarboxylate has a molecular weight of 454.11 g/mol, XLogP of 6.13, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 1,3,7,9-tetrachlorophenoxathiine-2,8-dicarboxylate is sourced from PubChem (CID 19906796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).