1-benzylsulfonyl-2-bromo-4-(isocyanomethyl)benzene

C15H12BrNO2S — CID 141278154

IUPAC1-benzylsulfonyl-2-bromo-4-(isocyanomethyl)benzene
SMILES[C-]#[N+]Cc1ccc(S(=O)(=O)Cc2ccccc2)c(Br)c1
InChIInChI=1S/C15H12BrNO2S/c1-17-10-13-7-8-15(14(16)9-13)20(18,19)11-12-5-3-2-4-6-12/h2-9H,10-11H2
InChIKeyOIOVEDPIIRXNPG-UHFFFAOYSA-N
MW350.24 g/mol
LogP3.84
Rot. Bonds4

About 1-benzylsulfonyl-2-bromo-4-(isocyanomethyl)benzene

1-benzylsulfonyl-2-bromo-4-(isocyanomethyl)benzene (PubChem CID 141278154) has the molecular formula C15H12BrNO2S and a molecular weight of 350.24 g/mol. Its IUPAC name is 1-benzylsulfonyl-2-bromo-4-(isocyanomethyl)benzene.

Molecular Properties

Compound Name1-benzylsulfonyl-2-bromo-4-(isocyanomethyl)benzene
PubChem CID141278154
Molecular FormulaC15H12BrNO2S
Molecular Weight350.24 g/mol
Exact Mass348.98
IUPAC Name1-benzylsulfonyl-2-bromo-4-(isocyanomethyl)benzene
SMILES[C-]#[N+]Cc1ccc(S(=O)(=O)Cc2ccccc2)c(Br)c1
InChIInChI=1S/C15H12BrNO2S/c1-17-10-13-7-8-15(14(16)9-13)20(18,19)11-12-5-3-2-4-6-12/h2-9H,10-11H2
InChIKeyOIOVEDPIIRXNPG-UHFFFAOYSA-N
XLogP3.84
TPSA38.50 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.24
LogP ≤ 53.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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CID 43090958
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3-[(2-bromophenyl)sulfonylmethyl]aniline
CID 43382276
2-benzylsulfonyl-4-bromo-N-(2-hydroxyethyl)-5-sulfamoylbenzamide
CID 126509348
2-(3-bromo-4-ethylsulfonylphenyl)acetic acid
CID 105424912
2-[(4-bromophenyl)methylsulfonyl]benzoic acid
CID 13379043
4-(aminomethyl)-2-bromo-N-(1-phenylethyl)benzenesulfonamide
CID 106035478
3-[(4-amino-2-bromophenyl)sulfonylmethyl]benzonitrile
CID 82834024
2-benzylsulfonylbenzoic acid
CID 561426
4-benzylsulfonyl-3-methoxyaniline
CID 81207616
[4-[(2-bromophenyl)sulfonylmethyl]-2-pyridinyl]methanamine
CID 64697399
3-benzylsulfonylnaphthalene-2-carboxylic acid
CID 159522049

Frequently Asked Questions

What is the IUPAC name of 1-benzylsulfonyl-2-bromo-4-(isocyanomethyl)benzene?
The IUPAC name of 1-benzylsulfonyl-2-bromo-4-(isocyanomethyl)benzene (CID 141278154) is 1-benzylsulfonyl-2-bromo-4-(isocyanomethyl)benzene.
What is the SMILES notation for 1-benzylsulfonyl-2-bromo-4-(isocyanomethyl)benzene?
The canonical SMILES for 1-benzylsulfonyl-2-bromo-4-(isocyanomethyl)benzene is [C-]#[N+]Cc1ccc(S(=O)(=O)Cc2ccccc2)c(Br)c1.
What is the InChIKey of 1-benzylsulfonyl-2-bromo-4-(isocyanomethyl)benzene?
The InChIKey is OIOVEDPIIRXNPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12BrNO2S/c1-17-10-13-7-8-15(14(16)9-13)20(18,19)11-12-5-3-2-4-6-12/h2-9H,10-11H2.
What are the key properties of 1-benzylsulfonyl-2-bromo-4-(isocyanomethyl)benzene?
1-benzylsulfonyl-2-bromo-4-(isocyanomethyl)benzene has a molecular weight of 350.24 g/mol, XLogP of 3.84, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzylsulfonyl-2-bromo-4-(isocyanomethyl)benzene is sourced from PubChem (CID 141278154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).