1-(2,2-dimethoxyethyl)-2-[2-(2,2-dimethoxyethyl)phenyl]sulfonylbenzene

C20H26O6S — CID 139670651

IUPAC1-(2,2-dimethoxyethyl)-2-[2-(2,2-dimethoxyethyl)phenyl]sulfonylbenzene
SMILESCOC(Cc1ccccc1S(=O)(=O)c1ccccc1CC(OC)OC)OC
InChIInChI=1S/C20H26O6S/c1-23-19(24-2)13-15-9-5-7-11-17(15)27(21,22)18-12-8-6-10-16(18)14-20(25-3)26-4/h5-12,19-20H,13-14H2,1-4H3
InChIKeyKMPSUNREWKQJIA-UHFFFAOYSA-N
MW394.49 g/mol
LogP2.84
Rot. Bonds10

About 1-(2,2-dimethoxyethyl)-2-[2-(2,2-dimethoxyethyl)phenyl]sulfonylbenzene

1-(2,2-dimethoxyethyl)-2-[2-(2,2-dimethoxyethyl)phenyl]sulfonylbenzene (PubChem CID 139670651) has the molecular formula C20H26O6S and a molecular weight of 394.49 g/mol. Its IUPAC name is 1-(2,2-dimethoxyethyl)-2-[2-(2,2-dimethoxyethyl)phenyl]sulfonylbenzene.

Molecular Properties

Compound Name1-(2,2-dimethoxyethyl)-2-[2-(2,2-dimethoxyethyl)phenyl]sulfonylbenzene
PubChem CID139670651
Molecular FormulaC20H26O6S
Molecular Weight394.49 g/mol
Exact Mass394.15
IUPAC Name1-(2,2-dimethoxyethyl)-2-[2-(2,2-dimethoxyethyl)phenyl]sulfonylbenzene
SMILESCOC(Cc1ccccc1S(=O)(=O)c1ccccc1CC(OC)OC)OC
InChIInChI=1S/C20H26O6S/c1-23-19(24-2)13-15-9-5-7-11-17(15)27(21,22)18-12-8-6-10-16(18)14-20(25-3)26-4/h5-12,19-20H,13-14H2,1-4H3
InChIKeyKMPSUNREWKQJIA-UHFFFAOYSA-N
XLogP2.84
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.49
LogP ≤ 52.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-bromo-2-(2,2-dimethoxyethyl)benzene
CID 11032130
1-(2,2-dimethoxyethyl)-2-phenylbenzene
CID 174663950
1-(2,2-dimethoxyethyl)-2-nitrobenzene
CID 10330783
2-chloro-3-[2-[2-(2-chloro-2-cyanoethyl)phenyl]sulfonylphenyl]propanenitrile
CID 86735539
2-(2-amino-3-methoxypropyl)benzenesulfonamide
CID 63197223
1-(2-bromo-2-phenylethyl)-2-methylsulfonylbenzene
CID 55162418
2-[4-[2-[2-[2,3-dimethyl-3-(oxan-2-yloxy)butyl]phenyl]sulfonylphenyl]-2,3-dimethylbutan-2-yl]oxyoxane
CID 139633686
1-(aminosulfonimidoyl)-2-(2-methylpropyl)benzene
CID 162446270
1-[2-(2,2-dimethoxyethyl)phenyl]pyrrolidin-2-one
CID 24790370
1-(2,2-dimethoxyethyl)-2-(2-nitro-1-phenylethyl)benzene
CID 10064288
2-(2-amino-3-methylbutyl)benzenesulfonamide
CID 63197534
(3S)-3-[2-(2,2-dimethoxyethyl)phenyl]-3-phenylpropan-1-amine
CID 102109624

Frequently Asked Questions

What is the IUPAC name of 1-(2,2-dimethoxyethyl)-2-[2-(2,2-dimethoxyethyl)phenyl]sulfonylbenzene?
The IUPAC name of 1-(2,2-dimethoxyethyl)-2-[2-(2,2-dimethoxyethyl)phenyl]sulfonylbenzene (CID 139670651) is 1-(2,2-dimethoxyethyl)-2-[2-(2,2-dimethoxyethyl)phenyl]sulfonylbenzene.
What is the SMILES notation for 1-(2,2-dimethoxyethyl)-2-[2-(2,2-dimethoxyethyl)phenyl]sulfonylbenzene?
The canonical SMILES for 1-(2,2-dimethoxyethyl)-2-[2-(2,2-dimethoxyethyl)phenyl]sulfonylbenzene is COC(Cc1ccccc1S(=O)(=O)c1ccccc1CC(OC)OC)OC.
What is the InChIKey of 1-(2,2-dimethoxyethyl)-2-[2-(2,2-dimethoxyethyl)phenyl]sulfonylbenzene?
The InChIKey is KMPSUNREWKQJIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26O6S/c1-23-19(24-2)13-15-9-5-7-11-17(15)27(21,22)18-12-8-6-10-16(18)14-20(25-3)26-4/h5-12,19-20H,13-14H2,1-4H3.
What are the key properties of 1-(2,2-dimethoxyethyl)-2-[2-(2,2-dimethoxyethyl)phenyl]sulfonylbenzene?
1-(2,2-dimethoxyethyl)-2-[2-(2,2-dimethoxyethyl)phenyl]sulfonylbenzene has a molecular weight of 394.49 g/mol, XLogP of 2.84, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,2-dimethoxyethyl)-2-[2-(2,2-dimethoxyethyl)phenyl]sulfonylbenzene is sourced from PubChem (CID 139670651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).