2-[5-(4-methylphenyl)sulfonyl-5-methylsulfanylpentoxy]oxane

C18H28O4S2 — CID 13433561

IUPAC2-[5-(4-methylphenyl)sulfonyl-5-methylsulfanylpentoxy]oxane
SMILESCSC(CCCCOC1CCCCO1)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C18H28O4S2/c1-15-9-11-16(12-10-15)24(19,20)18(23-2)8-4-6-14-22-17-7-3-5-13-21-17/h9-12,17-18H,3-8,13-14H2,1-2H3
InChIKeyCIPBAURIKLGHKB-UHFFFAOYSA-N
MW372.55 g/mol
LogP4.17
Rot. Bonds9

About 2-[5-(4-methylphenyl)sulfonyl-5-methylsulfanylpentoxy]oxane

2-[5-(4-methylphenyl)sulfonyl-5-methylsulfanylpentoxy]oxane (PubChem CID 13433561) has the molecular formula C18H28O4S2 and a molecular weight of 372.55 g/mol. Its IUPAC name is 2-[5-(4-methylphenyl)sulfonyl-5-methylsulfanylpentoxy]oxane.

Molecular Properties

Compound Name2-[5-(4-methylphenyl)sulfonyl-5-methylsulfanylpentoxy]oxane
PubChem CID13433561
Molecular FormulaC18H28O4S2
Molecular Weight372.55 g/mol
Exact Mass372.14
IUPAC Name2-[5-(4-methylphenyl)sulfonyl-5-methylsulfanylpentoxy]oxane
SMILESCSC(CCCCOC1CCCCO1)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C18H28O4S2/c1-15-9-11-16(12-10-15)24(19,20)18(23-2)8-4-6-14-22-17-7-3-5-13-21-17/h9-12,17-18H,3-8,13-14H2,1-2H3
InChIKeyCIPBAURIKLGHKB-UHFFFAOYSA-N
XLogP4.17
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.55
LogP ≤ 54.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-[1-Fluoro-3-(methoxymethoxy)propyl]sulfonyl-4-methylbenzene
CID 121011793
2-(2-(2-((tetrahydro-2H-pyran-2-yl)oxy)ethoxy)ethoxy)ethyl 4-methylbenzenesulfonate
CID 10500486
1-(3,3-Dimethoxypropylsulfonyl)-4-methylbenzene
CID 10901308
1-[1-Fluoro-3-(methoxymethoxy)-2-methylsulfanylpropyl]sulfonyl-4-methylbenzene
CID 134875906
1-[5-(2,2-Dimethoxyethyl)nonan-5-ylsulfonyl]-4-methylbenzene
CID 11132409
Zqqpczykpljyiy-cvearbpzsa-
CID 11197672
1-[1-(2,2-Dimethoxyethyl)cyclohexyl]sulfonyl-4-methylbenzene
CID 134905799
2-[2-(4-Methylbenzene-1-sulfonyl)ethyl]-1,3-dioxolane
CID 12538998
(2R)-2-(tetrahydro-2H-pyran-2-yloxy)propyl 4-methylbenzenesulfonate
CID 12778177
Tos-PEG4-THP
CID 13558887
(2S)-2-ethoxy-5-(4-methylphenyl)sulfinyl-3,4-dihydro-2H-pyran
CID 386663
5-methylsulfanyl-2-[(1E,3E)-4-[4-(trifluoromethylsulfonyl)phenyl]buta-1,3-dienyl]-1,3-dioxane
CID 20693034

Frequently Asked Questions

What is the IUPAC name of 2-[5-(4-methylphenyl)sulfonyl-5-methylsulfanylpentoxy]oxane?
The IUPAC name of 2-[5-(4-methylphenyl)sulfonyl-5-methylsulfanylpentoxy]oxane (CID 13433561) is 2-[5-(4-methylphenyl)sulfonyl-5-methylsulfanylpentoxy]oxane.
What is the SMILES notation for 2-[5-(4-methylphenyl)sulfonyl-5-methylsulfanylpentoxy]oxane?
The canonical SMILES for 2-[5-(4-methylphenyl)sulfonyl-5-methylsulfanylpentoxy]oxane is CSC(CCCCOC1CCCCO1)S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of 2-[5-(4-methylphenyl)sulfonyl-5-methylsulfanylpentoxy]oxane?
The InChIKey is CIPBAURIKLGHKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28O4S2/c1-15-9-11-16(12-10-15)24(19,20)18(23-2)8-4-6-14-22-17-7-3-5-13-21-17/h9-12,17-18H,3-8,13-14H2,1-2H3.
What are the key properties of 2-[5-(4-methylphenyl)sulfonyl-5-methylsulfanylpentoxy]oxane?
2-[5-(4-methylphenyl)sulfonyl-5-methylsulfanylpentoxy]oxane has a molecular weight of 372.55 g/mol, XLogP of 4.17, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(4-methylphenyl)sulfonyl-5-methylsulfanylpentoxy]oxane is sourced from PubChem (CID 13433561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).