2,2-dimethoxyethylsulfonylbenzene

C10H14O4S — CID 554535

IUPAC2,2-dimethoxyethylsulfonylbenzene
SMILESCOC(CS(=O)(=O)c1ccccc1)OC
InChIInChI=1S/C10H14O4S/c1-13-10(14-2)8-15(11,12)9-6-4-3-5-7-9/h3-7,10H,8H2,1-2H3
InChIKeyQZECCVQKPJLQAW-UHFFFAOYSA-N
MW230.28 g/mol
LogP1.08
Rot. Bonds5

About 2,2-dimethoxyethylsulfonylbenzene

2,2-dimethoxyethylsulfonylbenzene (PubChem CID 554535) has the molecular formula C10H14O4S and a molecular weight of 230.28 g/mol. Its IUPAC name is 2,2-dimethoxyethylsulfonylbenzene.

Molecular Properties

Compound Name2,2-dimethoxyethylsulfonylbenzene
PubChem CID554535
Molecular FormulaC10H14O4S
Molecular Weight230.28 g/mol
Exact Mass230.06
IUPAC Name2,2-dimethoxyethylsulfonylbenzene
SMILESCOC(CS(=O)(=O)c1ccccc1)OC
InChIInChI=1S/C10H14O4S/c1-13-10(14-2)8-15(11,12)9-6-4-3-5-7-9/h3-7,10H,8H2,1-2H3
InChIKeyQZECCVQKPJLQAW-UHFFFAOYSA-N
XLogP1.08
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.28
LogP ≤ 51.08
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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Frequently Asked Questions

What is the IUPAC name of 2,2-dimethoxyethylsulfonylbenzene?
The IUPAC name of 2,2-dimethoxyethylsulfonylbenzene (CID 554535) is 2,2-dimethoxyethylsulfonylbenzene.
What is the SMILES notation for 2,2-dimethoxyethylsulfonylbenzene?
The canonical SMILES for 2,2-dimethoxyethylsulfonylbenzene is COC(CS(=O)(=O)c1ccccc1)OC.
What is the InChIKey of 2,2-dimethoxyethylsulfonylbenzene?
The InChIKey is QZECCVQKPJLQAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14O4S/c1-13-10(14-2)8-15(11,12)9-6-4-3-5-7-9/h3-7,10H,8H2,1-2H3.
What are the key properties of 2,2-dimethoxyethylsulfonylbenzene?
2,2-dimethoxyethylsulfonylbenzene has a molecular weight of 230.28 g/mol, XLogP of 1.08, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethoxyethylsulfonylbenzene is sourced from PubChem (CID 554535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).