1-bromo-4-(2,2-dichlorocyclohexyl)sulfonylbenzene

C12H13BrCl2O2S — CID 23273157

IUPAC1-bromo-4-(2,2-dichlorocyclohexyl)sulfonylbenzene
SMILESO=S(=O)(c1ccc(Br)cc1)C1CCCCC1(Cl)Cl
InChIInChI=1S/C12H13BrCl2O2S/c13-9-4-6-10(7-5-9)18(16,17)11-3-1-2-8-12(11,14)15/h4-7,11H,1-3,8H2
InChIKeyFWXDGMUWNNPXIM-UHFFFAOYSA-N
MW372.11 g/mol
LogP4.34
Rot. Bonds2

About 1-bromo-4-(2,2-dichlorocyclohexyl)sulfonylbenzene

1-bromo-4-(2,2-dichlorocyclohexyl)sulfonylbenzene (PubChem CID 23273157) has the molecular formula C12H13BrCl2O2S and a molecular weight of 372.11 g/mol. Its IUPAC name is 1-bromo-4-(2,2-dichlorocyclohexyl)sulfonylbenzene.

Molecular Properties

Compound Name1-bromo-4-(2,2-dichlorocyclohexyl)sulfonylbenzene
PubChem CID23273157
Molecular FormulaC12H13BrCl2O2S
Molecular Weight372.11 g/mol
Exact Mass369.92
IUPAC Name1-bromo-4-(2,2-dichlorocyclohexyl)sulfonylbenzene
SMILESO=S(=O)(c1ccc(Br)cc1)C1CCCCC1(Cl)Cl
InChIInChI=1S/C12H13BrCl2O2S/c13-9-4-6-10(7-5-9)18(16,17)11-3-1-2-8-12(11,14)15/h4-7,11H,1-3,8H2
InChIKeyFWXDGMUWNNPXIM-UHFFFAOYSA-N
XLogP4.34
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.11
LogP ≤ 54.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-bromo-4-(2,2-dichlorocyclohexyl)sulfonylbenzene?
The IUPAC name of 1-bromo-4-(2,2-dichlorocyclohexyl)sulfonylbenzene (CID 23273157) is 1-bromo-4-(2,2-dichlorocyclohexyl)sulfonylbenzene.
What is the SMILES notation for 1-bromo-4-(2,2-dichlorocyclohexyl)sulfonylbenzene?
The canonical SMILES for 1-bromo-4-(2,2-dichlorocyclohexyl)sulfonylbenzene is O=S(=O)(c1ccc(Br)cc1)C1CCCCC1(Cl)Cl.
What is the InChIKey of 1-bromo-4-(2,2-dichlorocyclohexyl)sulfonylbenzene?
The InChIKey is FWXDGMUWNNPXIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrCl2O2S/c13-9-4-6-10(7-5-9)18(16,17)11-3-1-2-8-12(11,14)15/h4-7,11H,1-3,8H2.
What are the key properties of 1-bromo-4-(2,2-dichlorocyclohexyl)sulfonylbenzene?
1-bromo-4-(2,2-dichlorocyclohexyl)sulfonylbenzene has a molecular weight of 372.11 g/mol, XLogP of 4.34, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-4-(2,2-dichlorocyclohexyl)sulfonylbenzene is sourced from PubChem (CID 23273157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).