methyl 3,7-dichlorophenoxathiine-2-carboxylate

C14H8Cl2O3S — CID 19906677

IUPACmethyl 3,7-dichlorophenoxathiine-2-carboxylate
SMILESCOC(=O)c1cc2c(cc1Cl)Oc1cc(Cl)ccc1S2
InChIInChI=1S/C14H8Cl2O3S/c1-18-14(17)8-5-13-11(6-9(8)16)19-10-4-7(15)2-3-12(10)20-13/h2-6H,1H3
InChIKeyLVKHIIGVGYVGQZ-UHFFFAOYSA-N
MW327.19 g/mol
LogP5.04
Rot. Bonds1

About methyl 3,7-dichlorophenoxathiine-2-carboxylate

methyl 3,7-dichlorophenoxathiine-2-carboxylate (PubChem CID 19906677) has the molecular formula C14H8Cl2O3S and a molecular weight of 327.19 g/mol. Its IUPAC name is methyl 3,7-dichlorophenoxathiine-2-carboxylate.

Molecular Properties

Compound Namemethyl 3,7-dichlorophenoxathiine-2-carboxylate
PubChem CID19906677
Molecular FormulaC14H8Cl2O3S
Molecular Weight327.19 g/mol
Exact Mass325.96
IUPAC Namemethyl 3,7-dichlorophenoxathiine-2-carboxylate
SMILESCOC(=O)c1cc2c(cc1Cl)Oc1cc(Cl)ccc1S2
InChIInChI=1S/C14H8Cl2O3S/c1-18-14(17)8-5-13-11(6-9(8)16)19-10-4-7(15)2-3-12(10)20-13/h2-6H,1H3
InChIKeyLVKHIIGVGYVGQZ-UHFFFAOYSA-N
XLogP5.04
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500327.19
LogP ≤ 55.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 3,7-dichlorophenoxathiine-2-carboxylate?
The IUPAC name of methyl 3,7-dichlorophenoxathiine-2-carboxylate (CID 19906677) is methyl 3,7-dichlorophenoxathiine-2-carboxylate.
What is the SMILES notation for methyl 3,7-dichlorophenoxathiine-2-carboxylate?
The canonical SMILES for methyl 3,7-dichlorophenoxathiine-2-carboxylate is COC(=O)c1cc2c(cc1Cl)Oc1cc(Cl)ccc1S2.
What is the InChIKey of methyl 3,7-dichlorophenoxathiine-2-carboxylate?
The InChIKey is LVKHIIGVGYVGQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H8Cl2O3S/c1-18-14(17)8-5-13-11(6-9(8)16)19-10-4-7(15)2-3-12(10)20-13/h2-6H,1H3.
What are the key properties of methyl 3,7-dichlorophenoxathiine-2-carboxylate?
methyl 3,7-dichlorophenoxathiine-2-carboxylate has a molecular weight of 327.19 g/mol, XLogP of 5.04, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3,7-dichlorophenoxathiine-2-carboxylate is sourced from PubChem (CID 19906677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).