2,2-diethoxyethylsulfonylbenzene

C12H18O4S — CID 11436831

IUPAC2,2-diethoxyethylsulfonylbenzene
SMILESCCOC(CS(=O)(=O)c1ccccc1)OCC
InChIInChI=1S/C12H18O4S/c1-3-15-12(16-4-2)10-17(13,14)11-8-6-5-7-9-11/h5-9,12H,3-4,10H2,1-2H3
InChIKeyYFZJJTHKMJQILO-UHFFFAOYSA-N
MW258.34 g/mol
LogP1.86
Rot. Bonds7

About 2,2-diethoxyethylsulfonylbenzene

2,2-diethoxyethylsulfonylbenzene (PubChem CID 11436831) has the molecular formula C12H18O4S and a molecular weight of 258.34 g/mol. Its IUPAC name is 2,2-diethoxyethylsulfonylbenzene.

Molecular Properties

Compound Name2,2-diethoxyethylsulfonylbenzene
PubChem CID11436831
Molecular FormulaC12H18O4S
Molecular Weight258.34 g/mol
Exact Mass258.09
IUPAC Name2,2-diethoxyethylsulfonylbenzene
SMILESCCOC(CS(=O)(=O)c1ccccc1)OCC
InChIInChI=1S/C12H18O4S/c1-3-15-12(16-4-2)10-17(13,14)11-8-6-5-7-9-11/h5-9,12H,3-4,10H2,1-2H3
InChIKeyYFZJJTHKMJQILO-UHFFFAOYSA-N
XLogP1.86
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.34
LogP ≤ 51.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2,2-diethoxyethylsulfonylmethylbenzene
CID 64641584
1-(benzenesulfonyl)propan-2-amine
CID 62917209
(2S)-1-(benzenesulfonyl)propan-2-ol
CID 11127286
3-(benzenesulfonyl)-2-methylpropan-1-ol
CID 13480680
3-(benzenesulfonyl)-2-methylpropan-1-amine
CID 64698178
[(2R)-2-propan-2-ylpentyl]sulfonylbenzene
CID 139881589
1-(benzenesulfonyl)-3-methoxypropan-2-ol
CID 107508907
1-(benzenesulfonyl)-3-methoxypropan-2-amine
CID 107508474
ethyl 6-(benzenesulfonyl)-5-(benzenesulfonylmethyl)-2-methylhexanoate
CID 101223009
1-(1-ethoxyethoxy)ethylsulfonylbenzene
CID 12656509
4-(benzenesulfonyl)-3-methylbutan-1-ol
CID 13358237
4-(benzenesulfonyl)-3-methylbutan-1-amine
CID 115036309

Frequently Asked Questions

What is the IUPAC name of 2,2-diethoxyethylsulfonylbenzene?
The IUPAC name of 2,2-diethoxyethylsulfonylbenzene (CID 11436831) is 2,2-diethoxyethylsulfonylbenzene.
What is the SMILES notation for 2,2-diethoxyethylsulfonylbenzene?
The canonical SMILES for 2,2-diethoxyethylsulfonylbenzene is CCOC(CS(=O)(=O)c1ccccc1)OCC.
What is the InChIKey of 2,2-diethoxyethylsulfonylbenzene?
The InChIKey is YFZJJTHKMJQILO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O4S/c1-3-15-12(16-4-2)10-17(13,14)11-8-6-5-7-9-11/h5-9,12H,3-4,10H2,1-2H3.
What are the key properties of 2,2-diethoxyethylsulfonylbenzene?
2,2-diethoxyethylsulfonylbenzene has a molecular weight of 258.34 g/mol, XLogP of 1.86, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-diethoxyethylsulfonylbenzene is sourced from PubChem (CID 11436831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).