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

C18H14Cl4O4S — CID 22172452

IUPAC6-(3,6,7,8-tetrachlorophenoxathiin-2-yl)oxyhexanoic acid
SMILESO=C(O)CCCCCOc1cc2c(cc1Cl)Oc1c(cc(Cl)c(Cl)c1Cl)S2
InChIInChI=1S/C18H14Cl4O4S/c19-9-6-12-13(8-11(9)25-5-3-1-2-4-15(23)24)27-14-7-10(20)16(21)17(22)18(14)26-12/h6-8H,1-5H2,(H,23,24)
InChIKeySDLMJRROGNODMC-UHFFFAOYSA-N
MW468.19 g/mol
LogP7.58
Rot. Bonds7

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

6-(3,6,7,8-tetrachlorophenoxathiin-2-yl)oxyhexanoic acid (PubChem CID 22172452) has the molecular formula C18H14Cl4O4S and a molecular weight of 468.19 g/mol. Its IUPAC name is 6-(3,6,7,8-tetrachlorophenoxathiin-2-yl)oxyhexanoic acid.

Molecular Properties

Compound Name6-(3,6,7,8-tetrachlorophenoxathiin-2-yl)oxyhexanoic acid
PubChem CID22172452
Molecular FormulaC18H14Cl4O4S
Molecular Weight468.19 g/mol
Exact Mass465.94
IUPAC Name6-(3,6,7,8-tetrachlorophenoxathiin-2-yl)oxyhexanoic acid
SMILESO=C(O)CCCCCOc1cc2c(cc1Cl)Oc1c(cc(Cl)c(Cl)c1Cl)S2
InChIInChI=1S/C18H14Cl4O4S/c19-9-6-12-13(8-11(9)25-5-3-1-2-4-15(23)24)27-14-7-10(20)16(21)17(22)18(14)26-12/h6-8H,1-5H2,(H,23,24)
InChIKeySDLMJRROGNODMC-UHFFFAOYSA-N
XLogP7.58
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.19
LogP ≤ 57.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

6-(3,7,8-trichlorophenoxathiin-2-yl)oxyhexanoic acid
CID 22172449
7-(2-chloro-5-methylphenoxy)heptanoic acid
CID 39369862
6-[2-chloro-4-(3,4-dichlorophenyl)phenoxy]hexanoic acid
CID 69049805
4-(4-bromo-2,5-dichlorophenoxy)butanoic acid
CID 22687414
9-[2-(3-carboxypropoxy)phenoxy]nonanoic acid
CID 18795798
3-(4-carboxybutoxy)-2,5-dichloro-6-methoxybenzoic acid
CID 169494447
8-oxo-8-(3,4,5-trichlorophenyl)octanoic acid
CID 24727155
8-[3-(7-carboxyheptoxy)-6,7,10,11-tetrahexoxytriphenylen-2-yl]oxyoctanoic acid
CID 101162406
7-(2-bromophenoxy)heptanoic acid
CID 39423766
7-(2-tert-butyl-4-chlorophenoxy)heptanoic acid
CID 57447300
6-oxo-6-(2,3,4,6-tetrachlorophenyl)hexanoic acid
CID 105349529
7-(2,5-dimethylphenoxy)heptanoic acid
CID 39353078

Frequently Asked Questions

What is the IUPAC name of 6-(3,6,7,8-tetrachlorophenoxathiin-2-yl)oxyhexanoic acid?
The IUPAC name of 6-(3,6,7,8-tetrachlorophenoxathiin-2-yl)oxyhexanoic acid (CID 22172452) is 6-(3,6,7,8-tetrachlorophenoxathiin-2-yl)oxyhexanoic acid.
What is the SMILES notation for 6-(3,6,7,8-tetrachlorophenoxathiin-2-yl)oxyhexanoic acid?
The canonical SMILES for 6-(3,6,7,8-tetrachlorophenoxathiin-2-yl)oxyhexanoic acid is O=C(O)CCCCCOc1cc2c(cc1Cl)Oc1c(cc(Cl)c(Cl)c1Cl)S2.
What is the InChIKey of 6-(3,6,7,8-tetrachlorophenoxathiin-2-yl)oxyhexanoic acid?
The InChIKey is SDLMJRROGNODMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14Cl4O4S/c19-9-6-12-13(8-11(9)25-5-3-1-2-4-15(23)24)27-14-7-10(20)16(21)17(22)18(14)26-12/h6-8H,1-5H2,(H,23,24).
What are the key properties of 6-(3,6,7,8-tetrachlorophenoxathiin-2-yl)oxyhexanoic acid?
6-(3,6,7,8-tetrachlorophenoxathiin-2-yl)oxyhexanoic acid has a molecular weight of 468.19 g/mol, XLogP of 7.58, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3,6,7,8-tetrachlorophenoxathiin-2-yl)oxyhexanoic acid is sourced from PubChem (CID 22172452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).