7-[2-(3,5-dichlorophenoxy)ethyl-dimethylphosphanylsulfinylamino]heptanoic acid

C17H26Cl2NO4PS — CID 143284500

IUPAC7-[2-(3,5-dichlorophenoxy)ethyl-dimethylphosphanylsulfinylamino]heptanoic acid
SMILESCP(C)S(=O)N(CCCCCCC(=O)O)CCOc1cc(Cl)cc(Cl)c1
InChIInChI=1S/C17H26Cl2NO4PS/c1-25(2)26(23)20(8-6-4-3-5-7-17(21)22)9-10-24-16-12-14(18)11-15(19)13-16/h11-13H,3-10H2,1-2H3,(H,21,22)
InChIKeyCBXRGSMXTFTISN-UHFFFAOYSA-N
MW442.35 g/mol
LogP5.03
Rot. Bonds13

About 7-[2-(3,5-dichlorophenoxy)ethyl-dimethylphosphanylsulfinylamino]heptanoic acid

7-[2-(3,5-dichlorophenoxy)ethyl-dimethylphosphanylsulfinylamino]heptanoic acid (PubChem CID 143284500) has the molecular formula C17H26Cl2NO4PS and a molecular weight of 442.35 g/mol. Its IUPAC name is 7-[2-(3,5-dichlorophenoxy)ethyl-dimethylphosphanylsulfinylamino]heptanoic acid.

Molecular Properties

Compound Name7-[2-(3,5-dichlorophenoxy)ethyl-dimethylphosphanylsulfinylamino]heptanoic acid
PubChem CID143284500
Molecular FormulaC17H26Cl2NO4PS
Molecular Weight442.35 g/mol
Exact Mass441.07
IUPAC Name7-[2-(3,5-dichlorophenoxy)ethyl-dimethylphosphanylsulfinylamino]heptanoic acid
SMILESCP(C)S(=O)N(CCCCCCC(=O)O)CCOc1cc(Cl)cc(Cl)c1
InChIInChI=1S/C17H26Cl2NO4PS/c1-25(2)26(23)20(8-6-4-3-5-7-17(21)22)9-10-24-16-12-14(18)11-15(19)13-16/h11-13H,3-10H2,1-2H3,(H,21,22)
InChIKeyCBXRGSMXTFTISN-UHFFFAOYSA-N
XLogP5.03
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.35
LogP ≤ 55.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1,3-dichloro-5-[5-(3,5-dichlorophenoxy)pentoxy]benzene
CID 59168458
2-[2-(3,5-dichlorophenoxy)ethyl-methylamino]propanoic acid
CID 119912857
5-[2-(3-chlorophenoxy)ethyl-methylamino]-5-oxopentanoic acid
CID 60954113
4-[3-(3-chlorophenoxy)propyl-methylamino]butanoic acid
CID 119134826
11-(3,5-dihydroxyphenoxy)undecanoic acid
CID 42626374
5-(4-chloro-2,6-dimethylphenoxy)pentanoic acid
CID 28971752
4-(3,5-dimethoxyphenoxy)butanoic acid
CID 43351586
4-(3,5-dichloro-N-methylanilino)butanoic acid
CID 100520237
7-[3-(3,5-dichlorophenyl)prop-2-enyl-methylsulfonylamino]heptanoic acid
CID 57180212
1,3-dichloro-5-(5-chloropentoxy)benzene
CID 43621927
3-[3-(4-chlorophenoxy)propyl-methylamino]propanoic acid
CID 19816774
9-phenoxynonanoic acid
CID 15887638

Frequently Asked Questions

What is the IUPAC name of 7-[2-(3,5-dichlorophenoxy)ethyl-dimethylphosphanylsulfinylamino]heptanoic acid?
The IUPAC name of 7-[2-(3,5-dichlorophenoxy)ethyl-dimethylphosphanylsulfinylamino]heptanoic acid (CID 143284500) is 7-[2-(3,5-dichlorophenoxy)ethyl-dimethylphosphanylsulfinylamino]heptanoic acid.
What is the SMILES notation for 7-[2-(3,5-dichlorophenoxy)ethyl-dimethylphosphanylsulfinylamino]heptanoic acid?
The canonical SMILES for 7-[2-(3,5-dichlorophenoxy)ethyl-dimethylphosphanylsulfinylamino]heptanoic acid is CP(C)S(=O)N(CCCCCCC(=O)O)CCOc1cc(Cl)cc(Cl)c1.
What is the InChIKey of 7-[2-(3,5-dichlorophenoxy)ethyl-dimethylphosphanylsulfinylamino]heptanoic acid?
The InChIKey is CBXRGSMXTFTISN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26Cl2NO4PS/c1-25(2)26(23)20(8-6-4-3-5-7-17(21)22)9-10-24-16-12-14(18)11-15(19)13-16/h11-13H,3-10H2,1-2H3,(H,21,22).
What are the key properties of 7-[2-(3,5-dichlorophenoxy)ethyl-dimethylphosphanylsulfinylamino]heptanoic acid?
7-[2-(3,5-dichlorophenoxy)ethyl-dimethylphosphanylsulfinylamino]heptanoic acid has a molecular weight of 442.35 g/mol, XLogP of 5.03, 13 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[2-(3,5-dichlorophenoxy)ethyl-dimethylphosphanylsulfinylamino]heptanoic acid is sourced from PubChem (CID 143284500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).