1-[1-[3-(benzenesulfonyl)propoxy]ethoxy]-4-(1-iodopropan-2-yl)benzene

C20H25IO4S — CID 163432142

IUPAC1-[1-[3-(benzenesulfonyl)propoxy]ethoxy]-4-(1-iodopropan-2-yl)benzene
SMILESCC(OCCCS(=O)(=O)c1ccccc1)Oc1ccc(C(C)CI)cc1
InChIInChI=1S/C20H25IO4S/c1-16(15-21)18-9-11-19(12-10-18)25-17(2)24-13-6-14-26(22,23)20-7-4-3-5-8-20/h3-5,7-12,16-17H,6,13-15H2,1-2H3
InChIKeyARKNZGHTZXTHPU-UHFFFAOYSA-N
MW488.39 g/mol
LogP4.83
Rot. Bonds10

About 1-[1-[3-(benzenesulfonyl)propoxy]ethoxy]-4-(1-iodopropan-2-yl)benzene

1-[1-[3-(benzenesulfonyl)propoxy]ethoxy]-4-(1-iodopropan-2-yl)benzene (PubChem CID 163432142) has the molecular formula C20H25IO4S and a molecular weight of 488.39 g/mol. Its IUPAC name is 1-[1-[3-(benzenesulfonyl)propoxy]ethoxy]-4-(1-iodopropan-2-yl)benzene.

Molecular Properties

Compound Name1-[1-[3-(benzenesulfonyl)propoxy]ethoxy]-4-(1-iodopropan-2-yl)benzene
PubChem CID163432142
Molecular FormulaC20H25IO4S
Molecular Weight488.39 g/mol
Exact Mass488.05
IUPAC Name1-[1-[3-(benzenesulfonyl)propoxy]ethoxy]-4-(1-iodopropan-2-yl)benzene
SMILESCC(OCCCS(=O)(=O)c1ccccc1)Oc1ccc(C(C)CI)cc1
InChIInChI=1S/C20H25IO4S/c1-16(15-21)18-9-11-19(12-10-18)25-17(2)24-13-6-14-26(22,23)20-7-4-3-5-8-20/h3-5,7-12,16-17H,6,13-15H2,1-2H3
InChIKeyARKNZGHTZXTHPU-UHFFFAOYSA-N
XLogP4.83
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.39
LogP ≤ 54.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

1-butan-2-yl-4-[1-(4-phenylbutoxy)ethoxy]benzene
CID 21363315
1-butan-2-yl-4-(1-butoxyethoxy)benzene
CID 18739256
1-butan-2-yl-4-[1-[7-[1-(4-butan-2-ylphenoxy)ethoxy]heptoxy]ethoxy]benzene
CID 59687778
N-[2-[2-[3-(benzenesulfonyl)propoxy]ethoxy]ethyl]benzenesulfonamide
CID 123703958
4-[2-(benzenesulfonyl)ethoxy]benzoic acid
CID 43532538
1-[1-[2-(benzenesulfonyl)ethoxy]ethoxy]-4-butan-2-ylbenzene;2-[1-(4-butan-2-ylphenoxy)ethoxy]ethyl benzenesulfonate;2-[1-(4-butan-2-ylphenoxy)ethoxy]ethyl prop-2-enoate;3-[1-(4-butan-2-ylphenoxy)propoxy]propanenitrile;2-[4-[1-(2-cyanoethoxy)ethoxy]phenyl]-2-methylbutanenitrile
CID 158774842
1-(2-bromoethoxy)ethoxybenzene
CID 69208548
1-[1-[2-(benzenesulfinyl)ethoxy]ethoxy]-4-(3,3-dimethylbutan-2-yl)benzene
CID 143952498
1-butan-2-yl-4-[1-(2-pentadecoxyethoxy)ethoxy]benzene
CID 58037077
1-(1-butoxyethoxy)-4-methylbenzene
CID 91451977
1-[1-[3-(benzenesulfonyl)propylsulfanyl]ethyl]-4-chlorobenzene
CID 55989423
2-(benzenesulfonyl)ethoxy-dimethylazanium
CID 173223937

Frequently Asked Questions

What is the IUPAC name of 1-[1-[3-(benzenesulfonyl)propoxy]ethoxy]-4-(1-iodopropan-2-yl)benzene?
The IUPAC name of 1-[1-[3-(benzenesulfonyl)propoxy]ethoxy]-4-(1-iodopropan-2-yl)benzene (CID 163432142) is 1-[1-[3-(benzenesulfonyl)propoxy]ethoxy]-4-(1-iodopropan-2-yl)benzene.
What is the SMILES notation for 1-[1-[3-(benzenesulfonyl)propoxy]ethoxy]-4-(1-iodopropan-2-yl)benzene?
The canonical SMILES for 1-[1-[3-(benzenesulfonyl)propoxy]ethoxy]-4-(1-iodopropan-2-yl)benzene is CC(OCCCS(=O)(=O)c1ccccc1)Oc1ccc(C(C)CI)cc1.
What is the InChIKey of 1-[1-[3-(benzenesulfonyl)propoxy]ethoxy]-4-(1-iodopropan-2-yl)benzene?
The InChIKey is ARKNZGHTZXTHPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25IO4S/c1-16(15-21)18-9-11-19(12-10-18)25-17(2)24-13-6-14-26(22,23)20-7-4-3-5-8-20/h3-5,7-12,16-17H,6,13-15H2,1-2H3.
What are the key properties of 1-[1-[3-(benzenesulfonyl)propoxy]ethoxy]-4-(1-iodopropan-2-yl)benzene?
1-[1-[3-(benzenesulfonyl)propoxy]ethoxy]-4-(1-iodopropan-2-yl)benzene has a molecular weight of 488.39 g/mol, XLogP of 4.83, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[3-(benzenesulfonyl)propoxy]ethoxy]-4-(1-iodopropan-2-yl)benzene is sourced from PubChem (CID 163432142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).