2,2-diethoxyethylsulfonylmethylbenzene

C13H20O4S — CID 64641584

IUPAC2,2-diethoxyethylsulfonylmethylbenzene
SMILESCCOC(CS(=O)(=O)Cc1ccccc1)OCC
InChIInChI=1S/C13H20O4S/c1-3-16-13(17-4-2)11-18(14,15)10-12-8-6-5-7-9-12/h5-9,13H,3-4,10-11H2,1-2H3
InChIKeyLTYMGPJCUBYQEV-UHFFFAOYSA-N
MW272.37 g/mol
LogP2.00
Rot. Bonds8

About 2,2-diethoxyethylsulfonylmethylbenzene

2,2-diethoxyethylsulfonylmethylbenzene (PubChem CID 64641584) has the molecular formula C13H20O4S and a molecular weight of 272.37 g/mol. Its IUPAC name is 2,2-diethoxyethylsulfonylmethylbenzene.

Molecular Properties

Compound Name2,2-diethoxyethylsulfonylmethylbenzene
PubChem CID64641584
Molecular FormulaC13H20O4S
Molecular Weight272.37 g/mol
Exact Mass272.11
IUPAC Name2,2-diethoxyethylsulfonylmethylbenzene
SMILESCCOC(CS(=O)(=O)Cc1ccccc1)OCC
InChIInChI=1S/C13H20O4S/c1-3-16-13(17-4-2)11-18(14,15)10-12-8-6-5-7-9-12/h5-9,13H,3-4,10-11H2,1-2H3
InChIKeyLTYMGPJCUBYQEV-UHFFFAOYSA-N
XLogP2.00
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.37
LogP ≤ 52.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2,2-diethoxyethylsulfonylmethylbenzene with MolForge

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

Launch Full Analysis

Related Compounds

2,2-dimethoxyethylsulfonylmethylbenzene
CID 66221543
2,2-diethoxyethylsulfonylbenzene
CID 11436831
1-benzylsulfonyl-N-propylpropan-2-amine
CID 64645364
1-benzylsulfonyl-3-methoxypropan-2-ol
CID 6456201
(2-benzylsulfonyl-1-phenylethyl)-trimethylsilane
CID 10544593
3-benzylsulfonylpropane-1,2-diol
CID 111757505
2-amino-3-benzylsulfonylpropanoic acid
CID 4142691
benzylsulfonylmethyl(oxo)sulfanium;hydrochloride
CID 173414303
1,1-diethoxyethane;2-phenylethylbenzene
CID 66689331
2-benzylsulfonyl-1-(4-methylphenyl)ethanol
CID 111472432
(2S,3S)-2-(benzylsulfonylmethyl)-3-phenylbutanoic acid
CID 10336874
(2-ethoxy-2-phenoxyethyl)benzene
CID 54511534

Frequently Asked Questions

What is the IUPAC name of 2,2-diethoxyethylsulfonylmethylbenzene?
The IUPAC name of 2,2-diethoxyethylsulfonylmethylbenzene (CID 64641584) is 2,2-diethoxyethylsulfonylmethylbenzene.
What is the SMILES notation for 2,2-diethoxyethylsulfonylmethylbenzene?
The canonical SMILES for 2,2-diethoxyethylsulfonylmethylbenzene is CCOC(CS(=O)(=O)Cc1ccccc1)OCC.
What is the InChIKey of 2,2-diethoxyethylsulfonylmethylbenzene?
The InChIKey is LTYMGPJCUBYQEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20O4S/c1-3-16-13(17-4-2)11-18(14,15)10-12-8-6-5-7-9-12/h5-9,13H,3-4,10-11H2,1-2H3.
What are the key properties of 2,2-diethoxyethylsulfonylmethylbenzene?
2,2-diethoxyethylsulfonylmethylbenzene has a molecular weight of 272.37 g/mol, XLogP of 2.00, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-diethoxyethylsulfonylmethylbenzene is sourced from PubChem (CID 64641584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).