2-(3,4-dichlorophenoxy)-5-hexylsulfonylpyridine

C17H19Cl2NO3S — CID 13102710

IUPAC2-(3,4-dichlorophenoxy)-5-hexylsulfonylpyridine
SMILESCCCCCCS(=O)(=O)c1ccc(Oc2ccc(Cl)c(Cl)c2)nc1
InChIInChI=1S/C17H19Cl2NO3S/c1-2-3-4-5-10-24(21,22)14-7-9-17(20-12-14)23-13-6-8-15(18)16(19)11-13/h6-9,11-12H,2-5,10H2,1H3
InChIKeyFJLDRKRJKLXTMK-UHFFFAOYSA-N
MW388.32 g/mol
LogP5.53
Rot. Bonds8

About 2-(3,4-dichlorophenoxy)-5-hexylsulfonylpyridine

2-(3,4-dichlorophenoxy)-5-hexylsulfonylpyridine (PubChem CID 13102710) has the molecular formula C17H19Cl2NO3S and a molecular weight of 388.32 g/mol. Its IUPAC name is 2-(3,4-dichlorophenoxy)-5-hexylsulfonylpyridine.

Molecular Properties

Compound Name2-(3,4-dichlorophenoxy)-5-hexylsulfonylpyridine
PubChem CID13102710
Molecular FormulaC17H19Cl2NO3S
Molecular Weight388.32 g/mol
Exact Mass387.05
IUPAC Name2-(3,4-dichlorophenoxy)-5-hexylsulfonylpyridine
SMILESCCCCCCS(=O)(=O)c1ccc(Oc2ccc(Cl)c(Cl)c2)nc1
InChIInChI=1S/C17H19Cl2NO3S/c1-2-3-4-5-10-24(21,22)14-7-9-17(20-12-14)23-13-6-8-15(18)16(19)11-13/h6-9,11-12H,2-5,10H2,1H3
InChIKeyFJLDRKRJKLXTMK-UHFFFAOYSA-N
XLogP5.53
TPSA56.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.32
LogP ≤ 55.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(3,4-dichlorophenoxy)-5-propylsulfonylpyridine
CID 70534531
6-(4-chloro-3-ethylphenoxy)pyridine-3-sulfonamide
CID 115928099
5-ethylsulfonyl-2-(2,4,5-trichlorophenoxy)pyridine
CID 13102727
1-pentylsulfonyl-4-(4-pentylsulfonylphenyl)benzene
CID 160503976
5-butylsulfonylpyridin-2-amine
CID 90010131
4-hexadecylsulfonylbenzenesulfonate
CID 4569543
6-(4-ethoxyphenoxy)pyridine-3-sulfonamide
CID 115928029
1-hexylsulfonyl-4-phenylbenzene
CID 69120078
2-(3,4-dichlorophenoxy)-5-ethynylpyridine
CID 172879471
3-butoxy-4-chlorobenzenesulfonyl chloride
CID 50876022
1-butylsulfonyl-4-methoxybenzene
CID 12696371
1-ethyl-4-octylsulfonylbenzene
CID 123657292

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dichlorophenoxy)-5-hexylsulfonylpyridine?
The IUPAC name of 2-(3,4-dichlorophenoxy)-5-hexylsulfonylpyridine (CID 13102710) is 2-(3,4-dichlorophenoxy)-5-hexylsulfonylpyridine.
What is the SMILES notation for 2-(3,4-dichlorophenoxy)-5-hexylsulfonylpyridine?
The canonical SMILES for 2-(3,4-dichlorophenoxy)-5-hexylsulfonylpyridine is CCCCCCS(=O)(=O)c1ccc(Oc2ccc(Cl)c(Cl)c2)nc1.
What is the InChIKey of 2-(3,4-dichlorophenoxy)-5-hexylsulfonylpyridine?
The InChIKey is FJLDRKRJKLXTMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19Cl2NO3S/c1-2-3-4-5-10-24(21,22)14-7-9-17(20-12-14)23-13-6-8-15(18)16(19)11-13/h6-9,11-12H,2-5,10H2,1H3.
What are the key properties of 2-(3,4-dichlorophenoxy)-5-hexylsulfonylpyridine?
2-(3,4-dichlorophenoxy)-5-hexylsulfonylpyridine has a molecular weight of 388.32 g/mol, XLogP of 5.53, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dichlorophenoxy)-5-hexylsulfonylpyridine is sourced from PubChem (CID 13102710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).