4-benzylsulfonyl-2-bromo-5-fluoroaniline

C13H11BrFNO2S — CID 165388780

IUPAC4-benzylsulfonyl-2-bromo-5-fluoroaniline
SMILESNc1cc(F)c(S(=O)(=O)Cc2ccccc2)cc1Br
InChIInChI=1S/C13H11BrFNO2S/c14-10-6-13(11(15)7-12(10)16)19(17,18)8-9-4-2-1-3-5-9/h1-7H,8,16H2
InChIKeyXQRGEVPCJXJUTE-UHFFFAOYSA-N
MW344.21 g/mol
LogP3.14
Rot. Bonds3

About 4-benzylsulfonyl-2-bromo-5-fluoroaniline

4-benzylsulfonyl-2-bromo-5-fluoroaniline (PubChem CID 165388780) has the molecular formula C13H11BrFNO2S and a molecular weight of 344.21 g/mol. Its IUPAC name is 4-benzylsulfonyl-2-bromo-5-fluoroaniline.

Molecular Properties

Compound Name4-benzylsulfonyl-2-bromo-5-fluoroaniline
PubChem CID165388780
Molecular FormulaC13H11BrFNO2S
Molecular Weight344.21 g/mol
Exact Mass342.97
IUPAC Name4-benzylsulfonyl-2-bromo-5-fluoroaniline
SMILESNc1cc(F)c(S(=O)(=O)Cc2ccccc2)cc1Br
InChIInChI=1S/C13H11BrFNO2S/c14-10-6-13(11(15)7-12(10)16)19(17,18)8-9-4-2-1-3-5-9/h1-7H,8,16H2
InChIKeyXQRGEVPCJXJUTE-UHFFFAOYSA-N
XLogP3.14
TPSA60.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.21
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-benzylsulfonyl-2-bromo-5-fluoroaniline?
The IUPAC name of 4-benzylsulfonyl-2-bromo-5-fluoroaniline (CID 165388780) is 4-benzylsulfonyl-2-bromo-5-fluoroaniline.
What is the SMILES notation for 4-benzylsulfonyl-2-bromo-5-fluoroaniline?
The canonical SMILES for 4-benzylsulfonyl-2-bromo-5-fluoroaniline is Nc1cc(F)c(S(=O)(=O)Cc2ccccc2)cc1Br.
What is the InChIKey of 4-benzylsulfonyl-2-bromo-5-fluoroaniline?
The InChIKey is XQRGEVPCJXJUTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11BrFNO2S/c14-10-6-13(11(15)7-12(10)16)19(17,18)8-9-4-2-1-3-5-9/h1-7H,8,16H2.
What are the key properties of 4-benzylsulfonyl-2-bromo-5-fluoroaniline?
4-benzylsulfonyl-2-bromo-5-fluoroaniline has a molecular weight of 344.21 g/mol, XLogP of 3.14, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzylsulfonyl-2-bromo-5-fluoroaniline is sourced from PubChem (CID 165388780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).