2-[2-(3-bromophenyl)sulfonylethyl]-1,3-dioxane

C12H15BrO4S — CID 66473772

IUPAC2-[2-(3-bromophenyl)sulfonylethyl]-1,3-dioxane
SMILESO=S(=O)(CCC1OCCCO1)c1cccc(Br)c1
InChIInChI=1S/C12H15BrO4S/c13-10-3-1-4-11(9-10)18(14,15)8-5-12-16-6-2-7-17-12/h1,3-4,9,12H,2,5-8H2
InChIKeyWOWMBFSATFAWES-UHFFFAOYSA-N
MW335.22 g/mol
LogP2.38
Rot. Bonds4

About 2-[2-(3-bromophenyl)sulfonylethyl]-1,3-dioxane

2-[2-(3-bromophenyl)sulfonylethyl]-1,3-dioxane (PubChem CID 66473772) has the molecular formula C12H15BrO4S and a molecular weight of 335.22 g/mol. Its IUPAC name is 2-[2-(3-bromophenyl)sulfonylethyl]-1,3-dioxane.

Molecular Properties

Compound Name2-[2-(3-bromophenyl)sulfonylethyl]-1,3-dioxane
PubChem CID66473772
Molecular FormulaC12H15BrO4S
Molecular Weight335.22 g/mol
Exact Mass333.99
IUPAC Name2-[2-(3-bromophenyl)sulfonylethyl]-1,3-dioxane
SMILESO=S(=O)(CCC1OCCCO1)c1cccc(Br)c1
InChIInChI=1S/C12H15BrO4S/c13-10-3-1-4-11(9-10)18(14,15)8-5-12-16-6-2-7-17-12/h1,3-4,9,12H,2,5-8H2
InChIKeyWOWMBFSATFAWES-UHFFFAOYSA-N
XLogP2.38
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.22
LogP ≤ 52.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 2-[2-(3-bromophenyl)sulfonylethyl]-1,3-dioxane 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-[3-(3-bromophenyl)sulfonylpropoxy]oxane
CID 68669301
2-[2-(3,4-difluorophenyl)sulfonylethyl]-1,3-dioxane
CID 66472567
2-[2-(3-bromophenyl)sulfonylethyl]cyclopentan-1-amine
CID 79581656
4-[2-(3-bromophenyl)sulfonylethyl]piperidine
CID 57195394
1-(3-bromophenyl)-3-(1,3-dioxan-2-yl)propan-1-one
CID 24727811
3-bromo-N-[[(2S)-oxolan-2-yl]methyl]benzenesulfonamide
CID 31481223
4-[(3-bromophenyl)sulfonylmethyl]oxane
CID 138986033
3-bromo-N-(oxan-2-ylmethyl)benzenesulfonamide
CID 47406414
1-bromo-3-(3-fluoropropylsulfonyl)benzene
CID 84715101
1-bromo-3-(cyclohexylmethylsulfonyl)benzene
CID 67130389
N-[2-(3-bromophenyl)sulfonylethyl]cyclopropanecarboxamide
CID 138020430
1-bromo-3-(2-phenylethylsulfonyl)benzene
CID 67134245

Frequently Asked Questions

What is the IUPAC name of 2-[2-(3-bromophenyl)sulfonylethyl]-1,3-dioxane?
The IUPAC name of 2-[2-(3-bromophenyl)sulfonylethyl]-1,3-dioxane (CID 66473772) is 2-[2-(3-bromophenyl)sulfonylethyl]-1,3-dioxane.
What is the SMILES notation for 2-[2-(3-bromophenyl)sulfonylethyl]-1,3-dioxane?
The canonical SMILES for 2-[2-(3-bromophenyl)sulfonylethyl]-1,3-dioxane is O=S(=O)(CCC1OCCCO1)c1cccc(Br)c1.
What is the InChIKey of 2-[2-(3-bromophenyl)sulfonylethyl]-1,3-dioxane?
The InChIKey is WOWMBFSATFAWES-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrO4S/c13-10-3-1-4-11(9-10)18(14,15)8-5-12-16-6-2-7-17-12/h1,3-4,9,12H,2,5-8H2.
What are the key properties of 2-[2-(3-bromophenyl)sulfonylethyl]-1,3-dioxane?
2-[2-(3-bromophenyl)sulfonylethyl]-1,3-dioxane has a molecular weight of 335.22 g/mol, XLogP of 2.38, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3-bromophenyl)sulfonylethyl]-1,3-dioxane is sourced from PubChem (CID 66473772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).