7-(3,7,8-trichlorophenoxathiin-2-yl)oxyheptanoic acid

C19H17Cl3O4S — CID 23569109

IUPAC7-(3,7,8-trichlorophenoxathiin-2-yl)oxyheptanoic acid
SMILESO=C(O)CCCCCCOc1cc2c(cc1Cl)Oc1cc(Cl)c(Cl)cc1S2
InChIInChI=1S/C19H17Cl3O4S/c20-11-7-15-17(9-12(11)21)27-18-10-14(13(22)8-16(18)26-15)25-6-4-2-1-3-5-19(23)24/h7-10H,1-6H2,(H,23,24)
InChIKeyXENCJFPRDUSDCV-UHFFFAOYSA-N
MW447.77 g/mol
LogP7.32
Rot. Bonds8

About 7-(3,7,8-trichlorophenoxathiin-2-yl)oxyheptanoic acid

7-(3,7,8-trichlorophenoxathiin-2-yl)oxyheptanoic acid (PubChem CID 23569109) has the molecular formula C19H17Cl3O4S and a molecular weight of 447.77 g/mol. Its IUPAC name is 7-(3,7,8-trichlorophenoxathiin-2-yl)oxyheptanoic acid.

Molecular Properties

Compound Name7-(3,7,8-trichlorophenoxathiin-2-yl)oxyheptanoic acid
PubChem CID23569109
Molecular FormulaC19H17Cl3O4S
Molecular Weight447.77 g/mol
Exact Mass445.99
IUPAC Name7-(3,7,8-trichlorophenoxathiin-2-yl)oxyheptanoic acid
SMILESO=C(O)CCCCCCOc1cc2c(cc1Cl)Oc1cc(Cl)c(Cl)cc1S2
InChIInChI=1S/C19H17Cl3O4S/c20-11-7-15-17(9-12(11)21)27-18-10-14(13(22)8-16(18)26-15)25-6-4-2-1-3-5-19(23)24/h7-10H,1-6H2,(H,23,24)
InChIKeyXENCJFPRDUSDCV-UHFFFAOYSA-N
XLogP7.32
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.77
LogP ≤ 57.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-(3,7,8-trichlorophenoxathiin-2-yl)oxyheptanoic acid?
The IUPAC name of 7-(3,7,8-trichlorophenoxathiin-2-yl)oxyheptanoic acid (CID 23569109) is 7-(3,7,8-trichlorophenoxathiin-2-yl)oxyheptanoic acid.
What is the SMILES notation for 7-(3,7,8-trichlorophenoxathiin-2-yl)oxyheptanoic acid?
The canonical SMILES for 7-(3,7,8-trichlorophenoxathiin-2-yl)oxyheptanoic acid is O=C(O)CCCCCCOc1cc2c(cc1Cl)Oc1cc(Cl)c(Cl)cc1S2.
What is the InChIKey of 7-(3,7,8-trichlorophenoxathiin-2-yl)oxyheptanoic acid?
The InChIKey is XENCJFPRDUSDCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17Cl3O4S/c20-11-7-15-17(9-12(11)21)27-18-10-14(13(22)8-16(18)26-15)25-6-4-2-1-3-5-19(23)24/h7-10H,1-6H2,(H,23,24).
What are the key properties of 7-(3,7,8-trichlorophenoxathiin-2-yl)oxyheptanoic acid?
7-(3,7,8-trichlorophenoxathiin-2-yl)oxyheptanoic acid has a molecular weight of 447.77 g/mol, XLogP of 7.32, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(3,7,8-trichlorophenoxathiin-2-yl)oxyheptanoic acid is sourced from PubChem (CID 23569109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).