2-(3,7,8-trichloro-6-methylphenoxathiin-2-yl)oxyacetic acid

C15H9Cl3O4S — CID 23569105

IUPAC2-(3,7,8-trichloro-6-methylphenoxathiin-2-yl)oxyacetic acid
SMILESCc1c(Cl)c(Cl)cc2c1Oc1cc(Cl)c(OCC(=O)O)cc1S2
InChIInChI=1S/C15H9Cl3O4S/c1-6-14(18)8(17)3-12-15(6)22-10-2-7(16)9(4-11(10)23-12)21-5-13(19)20/h2-4H,5H2,1H3,(H,19,20)
InChIKeyIZEFTQWTQVZUCI-UHFFFAOYSA-N
MW391.66 g/mol
LogP5.68
Rot. Bonds3

About 2-(3,7,8-trichloro-6-methylphenoxathiin-2-yl)oxyacetic acid

2-(3,7,8-trichloro-6-methylphenoxathiin-2-yl)oxyacetic acid (PubChem CID 23569105) has the molecular formula C15H9Cl3O4S and a molecular weight of 391.66 g/mol. Its IUPAC name is 2-(3,7,8-trichloro-6-methylphenoxathiin-2-yl)oxyacetic acid.

Molecular Properties

Compound Name2-(3,7,8-trichloro-6-methylphenoxathiin-2-yl)oxyacetic acid
PubChem CID23569105
Molecular FormulaC15H9Cl3O4S
Molecular Weight391.66 g/mol
Exact Mass389.93
IUPAC Name2-(3,7,8-trichloro-6-methylphenoxathiin-2-yl)oxyacetic acid
SMILESCc1c(Cl)c(Cl)cc2c1Oc1cc(Cl)c(OCC(=O)O)cc1S2
InChIInChI=1S/C15H9Cl3O4S/c1-6-14(18)8(17)3-12-15(6)22-10-2-7(16)9(4-11(10)23-12)21-5-13(19)20/h2-4H,5H2,1H3,(H,19,20)
InChIKeyIZEFTQWTQVZUCI-UHFFFAOYSA-N
XLogP5.68
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500391.66
LogP ≤ 55.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2,3,7-Trichloro-8-ethoxy-4-methylphenoxathiine
CID 23569106
2,3,7-Trichloro-8-methoxy-4-methylphenoxathiine
CID 23569107
3,7,8-Trichloro-6-methylphenoxathiin-2-ol
CID 23569108

Frequently Asked Questions

What is the IUPAC name of 2-(3,7,8-trichloro-6-methylphenoxathiin-2-yl)oxyacetic acid?
The IUPAC name of 2-(3,7,8-trichloro-6-methylphenoxathiin-2-yl)oxyacetic acid (CID 23569105) is 2-(3,7,8-trichloro-6-methylphenoxathiin-2-yl)oxyacetic acid.
What is the SMILES notation for 2-(3,7,8-trichloro-6-methylphenoxathiin-2-yl)oxyacetic acid?
The canonical SMILES for 2-(3,7,8-trichloro-6-methylphenoxathiin-2-yl)oxyacetic acid is Cc1c(Cl)c(Cl)cc2c1Oc1cc(Cl)c(OCC(=O)O)cc1S2.
What is the InChIKey of 2-(3,7,8-trichloro-6-methylphenoxathiin-2-yl)oxyacetic acid?
The InChIKey is IZEFTQWTQVZUCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H9Cl3O4S/c1-6-14(18)8(17)3-12-15(6)22-10-2-7(16)9(4-11(10)23-12)21-5-13(19)20/h2-4H,5H2,1H3,(H,19,20).
What are the key properties of 2-(3,7,8-trichloro-6-methylphenoxathiin-2-yl)oxyacetic acid?
2-(3,7,8-trichloro-6-methylphenoxathiin-2-yl)oxyacetic acid has a molecular weight of 391.66 g/mol, XLogP of 5.68, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,7,8-trichloro-6-methylphenoxathiin-2-yl)oxyacetic acid is sourced from PubChem (CID 23569105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).