2-(3-bromo-5-methylphenyl)sulfonyl-6-fluorobenzonitrile

C14H9BrFNO2S — CID 10678148

IUPAC2-(3-bromo-5-methylphenyl)sulfonyl-6-fluorobenzonitrile
SMILESCc1cc(Br)cc(S(=O)(=O)c2cccc(F)c2C#N)c1
InChIInChI=1S/C14H9BrFNO2S/c1-9-5-10(15)7-11(6-9)20(18,19)14-4-2-3-13(16)12(14)8-17/h2-7H,1H3
InChIKeyYTNQCQVEEZVYSE-UHFFFAOYSA-N
MW354.20 g/mol
LogP3.60
Rot. Bonds2

About 2-(3-bromo-5-methylphenyl)sulfonyl-6-fluorobenzonitrile

2-(3-bromo-5-methylphenyl)sulfonyl-6-fluorobenzonitrile (PubChem CID 10678148) has the molecular formula C14H9BrFNO2S and a molecular weight of 354.20 g/mol. Its IUPAC name is 2-(3-bromo-5-methylphenyl)sulfonyl-6-fluorobenzonitrile.

Molecular Properties

Compound Name2-(3-bromo-5-methylphenyl)sulfonyl-6-fluorobenzonitrile
PubChem CID10678148
Molecular FormulaC14H9BrFNO2S
Molecular Weight354.20 g/mol
Exact Mass352.95
IUPAC Name2-(3-bromo-5-methylphenyl)sulfonyl-6-fluorobenzonitrile
SMILESCc1cc(Br)cc(S(=O)(=O)c2cccc(F)c2C#N)c1
InChIInChI=1S/C14H9BrFNO2S/c1-9-5-10(15)7-11(6-9)20(18,19)14-4-2-3-13(16)12(14)8-17/h2-7H,1H3
InChIKeyYTNQCQVEEZVYSE-UHFFFAOYSA-N
XLogP3.60
TPSA57.93 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.20
LogP ≤ 53.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(3-bromo-5-methylphenyl)sulfonyl-6-fluorobenzonitrile?
The IUPAC name of 2-(3-bromo-5-methylphenyl)sulfonyl-6-fluorobenzonitrile (CID 10678148) is 2-(3-bromo-5-methylphenyl)sulfonyl-6-fluorobenzonitrile.
What is the SMILES notation for 2-(3-bromo-5-methylphenyl)sulfonyl-6-fluorobenzonitrile?
The canonical SMILES for 2-(3-bromo-5-methylphenyl)sulfonyl-6-fluorobenzonitrile is Cc1cc(Br)cc(S(=O)(=O)c2cccc(F)c2C#N)c1.
What is the InChIKey of 2-(3-bromo-5-methylphenyl)sulfonyl-6-fluorobenzonitrile?
The InChIKey is YTNQCQVEEZVYSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9BrFNO2S/c1-9-5-10(15)7-11(6-9)20(18,19)14-4-2-3-13(16)12(14)8-17/h2-7H,1H3.
What are the key properties of 2-(3-bromo-5-methylphenyl)sulfonyl-6-fluorobenzonitrile?
2-(3-bromo-5-methylphenyl)sulfonyl-6-fluorobenzonitrile has a molecular weight of 354.20 g/mol, XLogP of 3.60, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-bromo-5-methylphenyl)sulfonyl-6-fluorobenzonitrile is sourced from PubChem (CID 10678148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).