1,3-dibromopropan-2-ylsulfonylbenzene

C9H10Br2O2S — CID 11035244

IUPAC1,3-dibromopropan-2-ylsulfonylbenzene
SMILESO=S(=O)(c1ccccc1)C(CBr)CBr
InChIInChI=1S/C9H10Br2O2S/c10-6-9(7-11)14(12,13)8-4-2-1-3-5-8/h1-5,9H,6-7H2
InChIKeyQCHLDXYWIZILLO-UHFFFAOYSA-N
MW342.05 g/mol
LogP2.62
Rot. Bonds4

About 1,3-dibromopropan-2-ylsulfonylbenzene

1,3-dibromopropan-2-ylsulfonylbenzene (PubChem CID 11035244) has the molecular formula C9H10Br2O2S and a molecular weight of 342.05 g/mol. Its IUPAC name is 1,3-dibromopropan-2-ylsulfonylbenzene.

Molecular Properties

Compound Name1,3-dibromopropan-2-ylsulfonylbenzene
PubChem CID11035244
Molecular FormulaC9H10Br2O2S
Molecular Weight342.05 g/mol
Exact Mass339.88
IUPAC Name1,3-dibromopropan-2-ylsulfonylbenzene
SMILESO=S(=O)(c1ccccc1)C(CBr)CBr
InChIInChI=1S/C9H10Br2O2S/c10-6-9(7-11)14(12,13)8-4-2-1-3-5-8/h1-5,9H,6-7H2
InChIKeyQCHLDXYWIZILLO-UHFFFAOYSA-N
XLogP2.62
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.05
LogP ≤ 52.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

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CID 88988664
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CID 13411545
1,2-bis(benzenesulfonyl)ethane-1,2-diol
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2-amino-1-(benzenesulfonyl)ethanol
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[1-[1-(benzenesulfonyl)-2-chloroethyl]sulfanyl-2-chloroethyl]sulfonylbenzene
CID 54271033
benzenesulfonyl(phenyl)methanol
CID 174895803
(2R)-2-(benzenesulfonyl)-2-phenylethanamine
CID 9161755
methyl 3-(benzenesulfonyl)-4-sulfanylbutanoate
CID 164520990
4-(benzenesulfonyl)pentan-2-ol
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(2R)-2-(benzenesulfonyl)butanoic acid
CID 92981674

Frequently Asked Questions

What is the IUPAC name of 1,3-dibromopropan-2-ylsulfonylbenzene?
The IUPAC name of 1,3-dibromopropan-2-ylsulfonylbenzene (CID 11035244) is 1,3-dibromopropan-2-ylsulfonylbenzene.
What is the SMILES notation for 1,3-dibromopropan-2-ylsulfonylbenzene?
The canonical SMILES for 1,3-dibromopropan-2-ylsulfonylbenzene is O=S(=O)(c1ccccc1)C(CBr)CBr.
What is the InChIKey of 1,3-dibromopropan-2-ylsulfonylbenzene?
The InChIKey is QCHLDXYWIZILLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10Br2O2S/c10-6-9(7-11)14(12,13)8-4-2-1-3-5-8/h1-5,9H,6-7H2.
What are the key properties of 1,3-dibromopropan-2-ylsulfonylbenzene?
1,3-dibromopropan-2-ylsulfonylbenzene has a molecular weight of 342.05 g/mol, XLogP of 2.62, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dibromopropan-2-ylsulfonylbenzene is sourced from PubChem (CID 11035244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).