4-(4-methoxybutylsulfonyl)-1,2-dimethylbenzene

C13H20O3S — CID 56793096

IUPAC4-(4-methoxybutylsulfonyl)-1,2-dimethylbenzene
SMILESCOCCCCS(=O)(=O)c1ccc(C)c(C)c1
InChIInChI=1S/C13H20O3S/c1-11-6-7-13(10-12(11)2)17(14,15)9-5-4-8-16-3/h6-7,10H,4-5,8-9H2,1-3H3
InChIKeyKWXGJGQSGPIZJS-UHFFFAOYSA-N
MW256.37 g/mol
LogP2.50
Rot. Bonds6

About 4-(4-methoxybutylsulfonyl)-1,2-dimethylbenzene

4-(4-methoxybutylsulfonyl)-1,2-dimethylbenzene (PubChem CID 56793096) has the molecular formula C13H20O3S and a molecular weight of 256.37 g/mol. Its IUPAC name is 4-(4-methoxybutylsulfonyl)-1,2-dimethylbenzene.

Molecular Properties

Compound Name4-(4-methoxybutylsulfonyl)-1,2-dimethylbenzene
PubChem CID56793096
Molecular FormulaC13H20O3S
Molecular Weight256.37 g/mol
Exact Mass256.11
IUPAC Name4-(4-methoxybutylsulfonyl)-1,2-dimethylbenzene
SMILESCOCCCCS(=O)(=O)c1ccc(C)c(C)c1
InChIInChI=1S/C13H20O3S/c1-11-6-7-13(10-12(11)2)17(14,15)9-5-4-8-16-3/h6-7,10H,4-5,8-9H2,1-3H3
InChIKeyKWXGJGQSGPIZJS-UHFFFAOYSA-N
XLogP2.50
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.37
LogP ≤ 52.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-(3-methoxypropyl)-3,4-dimethylbenzenesulfonamide
CID 2095776
6-(3,4-dimethylphenyl)sulfonylhexan-2-one
CID 64642717
2-(3,4-dimethylphenyl)sulfonyl-N-methylethanamine
CID 64640024
1,4-bis(2-methoxyethylsulfonyl)benzene
CID 121011835
4-[2-(2-methoxyethoxy)ethylsulfonyl]-2-methylaniline
CID 81182090
3-(3,5-dimethyl-4-nitrophenyl)sulfonylpropan-1-ol;5-(3-methoxypropylsulfonyl)-1,3-dimethyl-2-nitrobenzene
CID 157309811
2-(4-methoxy-3-methylphenyl)sulfonyl-N-methylethanamine
CID 95456204
N-(3-aminopropyl)-N-(2-methoxyethyl)-3,4-dimethylbenzenesulfonamide
CID 63287373
4-(3-ethoxypropylsulfonyl)-2-methylaniline
CID 81182343
8-(4-hydroxy-3-methylphenyl)sulfonyloctyl 2-methylprop-2-enoate
CID 19745500
4-[2-(3,4-dimethylphenyl)sulfonylethyl]-1H-pyrazole
CID 126828715
3-(4-chloro-3-methylphenyl)sulfonyl-N-methylpropan-1-amine
CID 117036247

Frequently Asked Questions

What is the IUPAC name of 4-(4-methoxybutylsulfonyl)-1,2-dimethylbenzene?
The IUPAC name of 4-(4-methoxybutylsulfonyl)-1,2-dimethylbenzene (CID 56793096) is 4-(4-methoxybutylsulfonyl)-1,2-dimethylbenzene.
What is the SMILES notation for 4-(4-methoxybutylsulfonyl)-1,2-dimethylbenzene?
The canonical SMILES for 4-(4-methoxybutylsulfonyl)-1,2-dimethylbenzene is COCCCCS(=O)(=O)c1ccc(C)c(C)c1.
What is the InChIKey of 4-(4-methoxybutylsulfonyl)-1,2-dimethylbenzene?
The InChIKey is KWXGJGQSGPIZJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20O3S/c1-11-6-7-13(10-12(11)2)17(14,15)9-5-4-8-16-3/h6-7,10H,4-5,8-9H2,1-3H3.
What are the key properties of 4-(4-methoxybutylsulfonyl)-1,2-dimethylbenzene?
4-(4-methoxybutylsulfonyl)-1,2-dimethylbenzene has a molecular weight of 256.37 g/mol, XLogP of 2.50, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-methoxybutylsulfonyl)-1,2-dimethylbenzene is sourced from PubChem (CID 56793096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).