2-[2-(bromomethyl)butylsulfonyl]-1,4-dichlorobenzene

C11H13BrCl2O2S — CID 65000665

IUPAC2-[2-(bromomethyl)butylsulfonyl]-1,4-dichlorobenzene
SMILESCCC(CBr)CS(=O)(=O)c1cc(Cl)ccc1Cl
InChIInChI=1S/C11H13BrCl2O2S/c1-2-8(6-12)7-17(15,16)11-5-9(13)3-4-10(11)14/h3-5,8H,2,6-7H2,1H3
InChIKeyOORTXYNYBFWOGW-UHFFFAOYSA-N
MW360.10 g/mol
LogP4.19
Rot. Bonds5

About 2-[2-(bromomethyl)butylsulfonyl]-1,4-dichlorobenzene

2-[2-(bromomethyl)butylsulfonyl]-1,4-dichlorobenzene (PubChem CID 65000665) has the molecular formula C11H13BrCl2O2S and a molecular weight of 360.10 g/mol. Its IUPAC name is 2-[2-(bromomethyl)butylsulfonyl]-1,4-dichlorobenzene.

Molecular Properties

Compound Name2-[2-(bromomethyl)butylsulfonyl]-1,4-dichlorobenzene
PubChem CID65000665
Molecular FormulaC11H13BrCl2O2S
Molecular Weight360.10 g/mol
Exact Mass357.92
IUPAC Name2-[2-(bromomethyl)butylsulfonyl]-1,4-dichlorobenzene
SMILESCCC(CBr)CS(=O)(=O)c1cc(Cl)ccc1Cl
InChIInChI=1S/C11H13BrCl2O2S/c1-2-8(6-12)7-17(15,16)11-5-9(13)3-4-10(11)14/h3-5,8H,2,6-7H2,1H3
InChIKeyOORTXYNYBFWOGW-UHFFFAOYSA-N
XLogP4.19
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.10
LogP ≤ 54.19
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 82935838
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3-(2,5-dichlorophenyl)sulfonyl-N-propylpropan-1-amine
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2-(2,5-dichlorophenyl)sulfonylacetamide
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1-(2,5-dichlorophenyl)sulfonyl-3-(2-methoxyethylamino)propan-2-ol
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4-(2,5-dichlorophenyl)sulfonyl-2-ethoxybutan-1-amine
CID 64696960
[(1R)-1-(4-chlorophenyl)ethyl]-[2-(2,5-dichlorophenyl)sulfonylethyl]azanium
CID 9335013
N-(2-bromo-1-phenylethyl)-2,5-dichlorobenzenesulfonamide
CID 114296882
N-(2-bromoethyl)-N-butyl-2,5-dichlorobenzenesulfonamide
CID 80669261
2,5-dichloro-N-pentan-2-ylbenzenesulfonamide
CID 2886118
2,5-dichloro-N-[(2R)-pentan-2-yl]benzenesulfonamide
CID 788817

Frequently Asked Questions

What is the IUPAC name of 2-[2-(bromomethyl)butylsulfonyl]-1,4-dichlorobenzene?
The IUPAC name of 2-[2-(bromomethyl)butylsulfonyl]-1,4-dichlorobenzene (CID 65000665) is 2-[2-(bromomethyl)butylsulfonyl]-1,4-dichlorobenzene.
What is the SMILES notation for 2-[2-(bromomethyl)butylsulfonyl]-1,4-dichlorobenzene?
The canonical SMILES for 2-[2-(bromomethyl)butylsulfonyl]-1,4-dichlorobenzene is CCC(CBr)CS(=O)(=O)c1cc(Cl)ccc1Cl.
What is the InChIKey of 2-[2-(bromomethyl)butylsulfonyl]-1,4-dichlorobenzene?
The InChIKey is OORTXYNYBFWOGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13BrCl2O2S/c1-2-8(6-12)7-17(15,16)11-5-9(13)3-4-10(11)14/h3-5,8H,2,6-7H2,1H3.
What are the key properties of 2-[2-(bromomethyl)butylsulfonyl]-1,4-dichlorobenzene?
2-[2-(bromomethyl)butylsulfonyl]-1,4-dichlorobenzene has a molecular weight of 360.10 g/mol, XLogP of 4.19, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(bromomethyl)butylsulfonyl]-1,4-dichlorobenzene is sourced from PubChem (CID 65000665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).