1-methyl-4-[2-[2-[2-(4-methylphenyl)sulfonylethoxy]ethoxy]ethylsulfonyl]benzene

C20H26O6S2 — CID 12887273

IUPAC1-methyl-4-[2-[2-[2-(4-methylphenyl)sulfonylethoxy]ethoxy]ethylsulfonyl]benzene
SMILESCc1ccc(S(=O)(=O)CCOCCOCCS(=O)(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C20H26O6S2/c1-17-3-7-19(8-4-17)27(21,22)15-13-25-11-12-26-14-16-28(23,24)20-9-5-18(2)6-10-20/h3-10H,11-16H2,1-2H3
InChIKeyZNQHJBYMXWOARL-UHFFFAOYSA-N
MW426.56 g/mol
LogP2.58
Rot. Bonds11

About 1-methyl-4-[2-[2-[2-(4-methylphenyl)sulfonylethoxy]ethoxy]ethylsulfonyl]benzene

1-methyl-4-[2-[2-[2-(4-methylphenyl)sulfonylethoxy]ethoxy]ethylsulfonyl]benzene (PubChem CID 12887273) has the molecular formula C20H26O6S2 and a molecular weight of 426.56 g/mol. Its IUPAC name is 1-methyl-4-[2-[2-[2-(4-methylphenyl)sulfonylethoxy]ethoxy]ethylsulfonyl]benzene.

Molecular Properties

Compound Name1-methyl-4-[2-[2-[2-(4-methylphenyl)sulfonylethoxy]ethoxy]ethylsulfonyl]benzene
PubChem CID12887273
Molecular FormulaC20H26O6S2
Molecular Weight426.56 g/mol
Exact Mass426.12
IUPAC Name1-methyl-4-[2-[2-[2-(4-methylphenyl)sulfonylethoxy]ethoxy]ethylsulfonyl]benzene
SMILESCc1ccc(S(=O)(=O)CCOCCOCCS(=O)(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C20H26O6S2/c1-17-3-7-19(8-4-17)27(21,22)15-13-25-11-12-26-14-16-28(23,24)20-9-5-18(2)6-10-20/h3-10H,11-16H2,1-2H3
InChIKeyZNQHJBYMXWOARL-UHFFFAOYSA-N
XLogP2.58
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.56
LogP ≤ 52.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-4-[2-[2-[2-(4-methylphenyl)sulfonylethoxy]ethoxy]ethylsulfonyl]benzene?
The IUPAC name of 1-methyl-4-[2-[2-[2-(4-methylphenyl)sulfonylethoxy]ethoxy]ethylsulfonyl]benzene (CID 12887273) is 1-methyl-4-[2-[2-[2-(4-methylphenyl)sulfonylethoxy]ethoxy]ethylsulfonyl]benzene.
What is the SMILES notation for 1-methyl-4-[2-[2-[2-(4-methylphenyl)sulfonylethoxy]ethoxy]ethylsulfonyl]benzene?
The canonical SMILES for 1-methyl-4-[2-[2-[2-(4-methylphenyl)sulfonylethoxy]ethoxy]ethylsulfonyl]benzene is Cc1ccc(S(=O)(=O)CCOCCOCCS(=O)(=O)c2ccc(C)cc2)cc1.
What is the InChIKey of 1-methyl-4-[2-[2-[2-(4-methylphenyl)sulfonylethoxy]ethoxy]ethylsulfonyl]benzene?
The InChIKey is ZNQHJBYMXWOARL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26O6S2/c1-17-3-7-19(8-4-17)27(21,22)15-13-25-11-12-26-14-16-28(23,24)20-9-5-18(2)6-10-20/h3-10H,11-16H2,1-2H3.
What are the key properties of 1-methyl-4-[2-[2-[2-(4-methylphenyl)sulfonylethoxy]ethoxy]ethylsulfonyl]benzene?
1-methyl-4-[2-[2-[2-(4-methylphenyl)sulfonylethoxy]ethoxy]ethylsulfonyl]benzene has a molecular weight of 426.56 g/mol, XLogP of 2.58, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4-[2-[2-[2-(4-methylphenyl)sulfonylethoxy]ethoxy]ethylsulfonyl]benzene is sourced from PubChem (CID 12887273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).