1-bromo-3-(2,2-diethoxyethylsulfonyl)benzene

C12H17BrO4S — CID 64635624

IUPAC1-bromo-3-(2,2-diethoxyethylsulfonyl)benzene
SMILESCCOC(CS(=O)(=O)c1cccc(Br)c1)OCC
InChIInChI=1S/C12H17BrO4S/c1-3-16-12(17-4-2)9-18(14,15)11-7-5-6-10(13)8-11/h5-8,12H,3-4,9H2,1-2H3
InChIKeyUNQGCJHZDXSSOS-UHFFFAOYSA-N
MW337.24 g/mol
LogP2.62
Rot. Bonds7

About 1-bromo-3-(2,2-diethoxyethylsulfonyl)benzene

1-bromo-3-(2,2-diethoxyethylsulfonyl)benzene (PubChem CID 64635624) has the molecular formula C12H17BrO4S and a molecular weight of 337.24 g/mol. Its IUPAC name is 1-bromo-3-(2,2-diethoxyethylsulfonyl)benzene.

Molecular Properties

Compound Name1-bromo-3-(2,2-diethoxyethylsulfonyl)benzene
PubChem CID64635624
Molecular FormulaC12H17BrO4S
Molecular Weight337.24 g/mol
Exact Mass336.00
IUPAC Name1-bromo-3-(2,2-diethoxyethylsulfonyl)benzene
SMILESCCOC(CS(=O)(=O)c1cccc(Br)c1)OCC
InChIInChI=1S/C12H17BrO4S/c1-3-16-12(17-4-2)9-18(14,15)11-7-5-6-10(13)8-11/h5-8,12H,3-4,9H2,1-2H3
InChIKeyUNQGCJHZDXSSOS-UHFFFAOYSA-N
XLogP2.62
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.24
LogP ≤ 52.62
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 1-bromo-3-(2,2-diethoxyethylsulfonyl)benzene?
The IUPAC name of 1-bromo-3-(2,2-diethoxyethylsulfonyl)benzene (CID 64635624) is 1-bromo-3-(2,2-diethoxyethylsulfonyl)benzene.
What is the SMILES notation for 1-bromo-3-(2,2-diethoxyethylsulfonyl)benzene?
The canonical SMILES for 1-bromo-3-(2,2-diethoxyethylsulfonyl)benzene is CCOC(CS(=O)(=O)c1cccc(Br)c1)OCC.
What is the InChIKey of 1-bromo-3-(2,2-diethoxyethylsulfonyl)benzene?
The InChIKey is UNQGCJHZDXSSOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17BrO4S/c1-3-16-12(17-4-2)9-18(14,15)11-7-5-6-10(13)8-11/h5-8,12H,3-4,9H2,1-2H3.
What are the key properties of 1-bromo-3-(2,2-diethoxyethylsulfonyl)benzene?
1-bromo-3-(2,2-diethoxyethylsulfonyl)benzene has a molecular weight of 337.24 g/mol, XLogP of 2.62, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-3-(2,2-diethoxyethylsulfonyl)benzene is sourced from PubChem (CID 64635624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).