2-[4-(4-methylphenyl)sulfonylbutoxy]oxane

C16H24O4S — CID 22076168

IUPAC2-[4-(4-methylphenyl)sulfonylbutoxy]oxane
SMILESCc1ccc(S(=O)(=O)CCCCOC2CCCCO2)cc1
InChIInChI=1S/C16H24O4S/c1-14-7-9-15(10-8-14)21(17,18)13-5-4-12-20-16-6-2-3-11-19-16/h7-10,16H,2-6,11-13H2,1H3
InChIKeyIXEJHJKVTZPOJE-UHFFFAOYSA-N
MW312.43 g/mol
LogP3.09
Rot. Bonds7

About 2-[4-(4-methylphenyl)sulfonylbutoxy]oxane

2-[4-(4-methylphenyl)sulfonylbutoxy]oxane (PubChem CID 22076168) has the molecular formula C16H24O4S and a molecular weight of 312.43 g/mol. Its IUPAC name is 2-[4-(4-methylphenyl)sulfonylbutoxy]oxane.

Molecular Properties

Compound Name2-[4-(4-methylphenyl)sulfonylbutoxy]oxane
PubChem CID22076168
Molecular FormulaC16H24O4S
Molecular Weight312.43 g/mol
Exact Mass312.14
IUPAC Name2-[4-(4-methylphenyl)sulfonylbutoxy]oxane
SMILESCc1ccc(S(=O)(=O)CCCCOC2CCCCO2)cc1
InChIInChI=1S/C16H24O4S/c1-14-7-9-15(10-8-14)21(17,18)13-5-4-12-20-16-6-2-3-11-19-16/h7-10,16H,2-6,11-13H2,1H3
InChIKeyIXEJHJKVTZPOJE-UHFFFAOYSA-N
XLogP3.09
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.43
LogP ≤ 53.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-[4-(4-methylphenyl)sulfonylbutoxy]oxane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-methylphenyl)sulfonylbutoxy]oxane?
The IUPAC name of 2-[4-(4-methylphenyl)sulfonylbutoxy]oxane (CID 22076168) is 2-[4-(4-methylphenyl)sulfonylbutoxy]oxane.
What is the SMILES notation for 2-[4-(4-methylphenyl)sulfonylbutoxy]oxane?
The canonical SMILES for 2-[4-(4-methylphenyl)sulfonylbutoxy]oxane is Cc1ccc(S(=O)(=O)CCCCOC2CCCCO2)cc1.
What is the InChIKey of 2-[4-(4-methylphenyl)sulfonylbutoxy]oxane?
The InChIKey is IXEJHJKVTZPOJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24O4S/c1-14-7-9-15(10-8-14)21(17,18)13-5-4-12-20-16-6-2-3-11-19-16/h7-10,16H,2-6,11-13H2,1H3.
What are the key properties of 2-[4-(4-methylphenyl)sulfonylbutoxy]oxane?
2-[4-(4-methylphenyl)sulfonylbutoxy]oxane has a molecular weight of 312.43 g/mol, XLogP of 3.09, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-methylphenyl)sulfonylbutoxy]oxane is sourced from PubChem (CID 22076168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).