4-[(4-bromo-3-chlorophenyl)methylsulfonyl]butanenitrile

C11H11BrClNO2S — CID 99832063

IUPAC4-[(4-bromo-3-chlorophenyl)methylsulfonyl]butanenitrile
SMILESN#CCCCS(=O)(=O)Cc1ccc(Br)c(Cl)c1
InChIInChI=1S/C11H11BrClNO2S/c12-10-4-3-9(7-11(10)13)8-17(15,16)6-2-1-5-14/h3-4,7H,1-2,6,8H2
InChIKeyJPMOUDHARCGFSA-UHFFFAOYSA-N
MW336.64 g/mol
LogP3.32
Rot. Bonds5

About 4-[(4-bromo-3-chlorophenyl)methylsulfonyl]butanenitrile

4-[(4-bromo-3-chlorophenyl)methylsulfonyl]butanenitrile (PubChem CID 99832063) has the molecular formula C11H11BrClNO2S and a molecular weight of 336.64 g/mol. Its IUPAC name is 4-[(4-bromo-3-chlorophenyl)methylsulfonyl]butanenitrile.

Molecular Properties

Compound Name4-[(4-bromo-3-chlorophenyl)methylsulfonyl]butanenitrile
PubChem CID99832063
Molecular FormulaC11H11BrClNO2S
Molecular Weight336.64 g/mol
Exact Mass334.94
IUPAC Name4-[(4-bromo-3-chlorophenyl)methylsulfonyl]butanenitrile
SMILESN#CCCCS(=O)(=O)Cc1ccc(Br)c(Cl)c1
InChIInChI=1S/C11H11BrClNO2S/c12-10-4-3-9(7-11(10)13)8-17(15,16)6-2-1-5-14/h3-4,7H,1-2,6,8H2
InChIKeyJPMOUDHARCGFSA-UHFFFAOYSA-N
XLogP3.32
TPSA57.93 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.64
LogP ≤ 53.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[(4-bromo-3-chlorophenyl)methylsulfonyl]butanenitrile?
The IUPAC name of 4-[(4-bromo-3-chlorophenyl)methylsulfonyl]butanenitrile (CID 99832063) is 4-[(4-bromo-3-chlorophenyl)methylsulfonyl]butanenitrile.
What is the SMILES notation for 4-[(4-bromo-3-chlorophenyl)methylsulfonyl]butanenitrile?
The canonical SMILES for 4-[(4-bromo-3-chlorophenyl)methylsulfonyl]butanenitrile is N#CCCCS(=O)(=O)Cc1ccc(Br)c(Cl)c1.
What is the InChIKey of 4-[(4-bromo-3-chlorophenyl)methylsulfonyl]butanenitrile?
The InChIKey is JPMOUDHARCGFSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11BrClNO2S/c12-10-4-3-9(7-11(10)13)8-17(15,16)6-2-1-5-14/h3-4,7H,1-2,6,8H2.
What are the key properties of 4-[(4-bromo-3-chlorophenyl)methylsulfonyl]butanenitrile?
4-[(4-bromo-3-chlorophenyl)methylsulfonyl]butanenitrile has a molecular weight of 336.64 g/mol, XLogP of 3.32, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-bromo-3-chlorophenyl)methylsulfonyl]butanenitrile is sourced from PubChem (CID 99832063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).