1-bromo-2-(nonylsulfonylmethyl)benzene

C16H25BrO2S — CID 167684475

IUPAC1-bromo-2-(nonylsulfonylmethyl)benzene
SMILESCCCCCCCCCS(=O)(=O)Cc1ccccc1Br
InChIInChI=1S/C16H25BrO2S/c1-2-3-4-5-6-7-10-13-20(18,19)14-15-11-8-9-12-16(15)17/h8-9,11-12H,2-7,10,13-14H2,1H3
InChIKeyWAAPRKPIXYBEDM-UHFFFAOYSA-N
MW361.35 g/mol
LogP5.11
Rot. Bonds10

About 1-bromo-2-(nonylsulfonylmethyl)benzene

1-bromo-2-(nonylsulfonylmethyl)benzene (PubChem CID 167684475) has the molecular formula C16H25BrO2S and a molecular weight of 361.35 g/mol. Its IUPAC name is 1-bromo-2-(nonylsulfonylmethyl)benzene.

Molecular Properties

Compound Name1-bromo-2-(nonylsulfonylmethyl)benzene
PubChem CID167684475
Molecular FormulaC16H25BrO2S
Molecular Weight361.35 g/mol
Exact Mass360.08
IUPAC Name1-bromo-2-(nonylsulfonylmethyl)benzene
SMILESCCCCCCCCCS(=O)(=O)Cc1ccccc1Br
InChIInChI=1S/C16H25BrO2S/c1-2-3-4-5-6-7-10-13-20(18,19)14-15-11-8-9-12-16(15)17/h8-9,11-12H,2-7,10,13-14H2,1H3
InChIKeyWAAPRKPIXYBEDM-UHFFFAOYSA-N
XLogP5.11
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500361.35
LogP ≤ 55.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 1-bromo-2-(nonylsulfonylmethyl)benzene 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-(octylsulfonylmethyl)phenyl]methanol
CID 167543191
methyl 2-[2-(butylsulfonylmethyl)phenyl]acetate
CID 115461291
1-octylsulfonylnonane
CID 19089492
1-ethylsulfonylheptane
CID 19089519
[4-(heptylsulfonylmethyl)phenyl]methanamine
CID 82182637
methyl 2-[(2-bromophenyl)methylsulfonyl]acetate
CID 15626801
2-[(2-bromophenyl)methyl]-5-ethylsulfonylpentan-1-ol
CID 66039051
1-fluoro-2-(propylsulfonylmethyl)benzene
CID 18337004
N-[(2-bromophenyl)methyl]-2-ethylsulfonylethanamine
CID 61401889
1-(nonylsulfonylmethylsulfonyl)nonane
CID 139912693
1-(octylsulfonylmethylsulfonyl)octane
CID 3455822
1-(chloromethylsulfonyl)octane
CID 4612846

Frequently Asked Questions

What is the IUPAC name of 1-bromo-2-(nonylsulfonylmethyl)benzene?
The IUPAC name of 1-bromo-2-(nonylsulfonylmethyl)benzene (CID 167684475) is 1-bromo-2-(nonylsulfonylmethyl)benzene.
What is the SMILES notation for 1-bromo-2-(nonylsulfonylmethyl)benzene?
The canonical SMILES for 1-bromo-2-(nonylsulfonylmethyl)benzene is CCCCCCCCCS(=O)(=O)Cc1ccccc1Br.
What is the InChIKey of 1-bromo-2-(nonylsulfonylmethyl)benzene?
The InChIKey is WAAPRKPIXYBEDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25BrO2S/c1-2-3-4-5-6-7-10-13-20(18,19)14-15-11-8-9-12-16(15)17/h8-9,11-12H,2-7,10,13-14H2,1H3.
What are the key properties of 1-bromo-2-(nonylsulfonylmethyl)benzene?
1-bromo-2-(nonylsulfonylmethyl)benzene has a molecular weight of 361.35 g/mol, XLogP of 5.11, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-2-(nonylsulfonylmethyl)benzene is sourced from PubChem (CID 167684475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).