6-(3,7,8-trichlorophenoxathiin-2-yl)oxyhexanoic acid

C18H15Cl3O4S — CID 22172449

IUPAC6-(3,7,8-trichlorophenoxathiin-2-yl)oxyhexanoic acid
SMILESO=C(O)CCCCCOc1cc2c(cc1Cl)Oc1cc(Cl)c(Cl)cc1S2
InChIInChI=1S/C18H15Cl3O4S/c19-10-6-14-16(8-11(10)20)26-17-9-13(12(21)7-15(17)25-14)24-5-3-1-2-4-18(22)23/h6-9H,1-5H2,(H,22,23)
InChIKeyFNBCODGBNFRUMJ-UHFFFAOYSA-N
MW433.74 g/mol
LogP6.93
Rot. Bonds7

About 6-(3,7,8-trichlorophenoxathiin-2-yl)oxyhexanoic acid

6-(3,7,8-trichlorophenoxathiin-2-yl)oxyhexanoic acid (PubChem CID 22172449) has the molecular formula C18H15Cl3O4S and a molecular weight of 433.74 g/mol. Its IUPAC name is 6-(3,7,8-trichlorophenoxathiin-2-yl)oxyhexanoic acid.

Molecular Properties

Compound Name6-(3,7,8-trichlorophenoxathiin-2-yl)oxyhexanoic acid
PubChem CID22172449
Molecular FormulaC18H15Cl3O4S
Molecular Weight433.74 g/mol
Exact Mass431.98
IUPAC Name6-(3,7,8-trichlorophenoxathiin-2-yl)oxyhexanoic acid
SMILESO=C(O)CCCCCOc1cc2c(cc1Cl)Oc1cc(Cl)c(Cl)cc1S2
InChIInChI=1S/C18H15Cl3O4S/c19-10-6-14-16(8-11(10)20)26-17-9-13(12(21)7-15(17)25-14)24-5-3-1-2-4-18(22)23/h6-9H,1-5H2,(H,22,23)
InChIKeyFNBCODGBNFRUMJ-UHFFFAOYSA-N
XLogP6.93
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.74
LogP ≤ 56.93
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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Related Compounds

6-(3,6,7,8-tetrachlorophenoxathiin-2-yl)oxyhexanoic acid
CID 22172452
7-(2-chloro-5-methylphenoxy)heptanoic acid
CID 39369862
6-[2-chloro-4-(3,4-dichlorophenyl)phenoxy]hexanoic acid
CID 69049805
6-oxo-6-[8-(2,3,6,7-tetrachloroxanthen-9-ylidene)octoxy]hexanoic acid
CID 139978732
4-(4-bromo-2,5-dichlorophenoxy)butanoic acid
CID 22687414
9-[2-(3-carboxypropoxy)phenoxy]nonanoic acid
CID 18795798
7-(2-bromophenoxy)heptanoic acid
CID 39423766
8-[3-(7-carboxyheptoxy)-6,7,10,11-tetrahexoxytriphenylen-2-yl]oxyoctanoic acid
CID 101162406
4-(2,4-dichlorophenoxy)butanoic acid;2-(2,4,5-trichlorophenoxy)acetic acid
CID 70569666
7-(2-tert-butyl-4-chlorophenoxy)heptanoic acid
CID 57447300
7-(2,5-dimethylphenoxy)heptanoic acid
CID 39353078
3-(4-carboxybutoxy)-2,5-dichloro-6-methoxybenzoic acid
CID 169494447

Frequently Asked Questions

What is the IUPAC name of 6-(3,7,8-trichlorophenoxathiin-2-yl)oxyhexanoic acid?
The IUPAC name of 6-(3,7,8-trichlorophenoxathiin-2-yl)oxyhexanoic acid (CID 22172449) is 6-(3,7,8-trichlorophenoxathiin-2-yl)oxyhexanoic acid.
What is the SMILES notation for 6-(3,7,8-trichlorophenoxathiin-2-yl)oxyhexanoic acid?
The canonical SMILES for 6-(3,7,8-trichlorophenoxathiin-2-yl)oxyhexanoic acid is O=C(O)CCCCCOc1cc2c(cc1Cl)Oc1cc(Cl)c(Cl)cc1S2.
What is the InChIKey of 6-(3,7,8-trichlorophenoxathiin-2-yl)oxyhexanoic acid?
The InChIKey is FNBCODGBNFRUMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15Cl3O4S/c19-10-6-14-16(8-11(10)20)26-17-9-13(12(21)7-15(17)25-14)24-5-3-1-2-4-18(22)23/h6-9H,1-5H2,(H,22,23).
What are the key properties of 6-(3,7,8-trichlorophenoxathiin-2-yl)oxyhexanoic acid?
6-(3,7,8-trichlorophenoxathiin-2-yl)oxyhexanoic acid has a molecular weight of 433.74 g/mol, XLogP of 6.93, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3,7,8-trichlorophenoxathiin-2-yl)oxyhexanoic acid is sourced from PubChem (CID 22172449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).