4-bromo-2-(3-methylsulfonylphenoxy)benzonitrile

C14H10BrNO3S — CID 114902433

IUPAC4-bromo-2-(3-methylsulfonylphenoxy)benzonitrile
SMILESCS(=O)(=O)c1cccc(Oc2cc(Br)ccc2C#N)c1
InChIInChI=1S/C14H10BrNO3S/c1-20(17,18)13-4-2-3-12(8-13)19-14-7-11(15)6-5-10(14)9-16/h2-8H,1H3
InChIKeyNSHMHJWMAFPXPJ-UHFFFAOYSA-N
MW352.21 g/mol
LogP3.52
Rot. Bonds3

About 4-bromo-2-(3-methylsulfonylphenoxy)benzonitrile

4-bromo-2-(3-methylsulfonylphenoxy)benzonitrile (PubChem CID 114902433) has the molecular formula C14H10BrNO3S and a molecular weight of 352.21 g/mol. Its IUPAC name is 4-bromo-2-(3-methylsulfonylphenoxy)benzonitrile.

Molecular Properties

Compound Name4-bromo-2-(3-methylsulfonylphenoxy)benzonitrile
PubChem CID114902433
Molecular FormulaC14H10BrNO3S
Molecular Weight352.21 g/mol
Exact Mass350.96
IUPAC Name4-bromo-2-(3-methylsulfonylphenoxy)benzonitrile
SMILESCS(=O)(=O)c1cccc(Oc2cc(Br)ccc2C#N)c1
InChIInChI=1S/C14H10BrNO3S/c1-20(17,18)13-4-2-3-12(8-13)19-14-7-11(15)6-5-10(14)9-16/h2-8H,1H3
InChIKeyNSHMHJWMAFPXPJ-UHFFFAOYSA-N
XLogP3.52
TPSA67.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.21
LogP ≤ 53.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-bromo-2-(3-methylsulfonylphenoxy)benzoic acid
CID 43807122
2-(3-bromophenoxy)-4-methylbenzonitrile
CID 63511715
2-amino-5-(3-methylsulfonylphenoxy)benzonitrile
CID 115499811
4-bromo-2-(3,5-dimethoxyphenoxy)benzonitrile
CID 23431864
4-bromo-2-naphthalen-2-yloxybenzonitrile
CID 114902376
4-bromo-2-(3,4-dimethylphenoxy)benzonitrile
CID 114902365
2-(3-bromophenoxy)benzonitrile
CID 28602353
3-(3-methylsulfonylphenoxy)pyrazine-2-carbonitrile
CID 60620396
5-amino-2-(3-methylsulfonylphenoxy)pyridine-3-carbonitrile
CID 60924024
5-bromo-2-(3-tert-butylphenoxy)benzonitrile
CID 114891014
2-chloro-6-(3-methylsulfonylphenoxy)benzaldehyde
CID 43807103
5-chloro-2-(3-methylsulfonylphenoxy)aniline
CID 43806849

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-(3-methylsulfonylphenoxy)benzonitrile?
The IUPAC name of 4-bromo-2-(3-methylsulfonylphenoxy)benzonitrile (CID 114902433) is 4-bromo-2-(3-methylsulfonylphenoxy)benzonitrile.
What is the SMILES notation for 4-bromo-2-(3-methylsulfonylphenoxy)benzonitrile?
The canonical SMILES for 4-bromo-2-(3-methylsulfonylphenoxy)benzonitrile is CS(=O)(=O)c1cccc(Oc2cc(Br)ccc2C#N)c1.
What is the InChIKey of 4-bromo-2-(3-methylsulfonylphenoxy)benzonitrile?
The InChIKey is NSHMHJWMAFPXPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10BrNO3S/c1-20(17,18)13-4-2-3-12(8-13)19-14-7-11(15)6-5-10(14)9-16/h2-8H,1H3.
What are the key properties of 4-bromo-2-(3-methylsulfonylphenoxy)benzonitrile?
4-bromo-2-(3-methylsulfonylphenoxy)benzonitrile has a molecular weight of 352.21 g/mol, XLogP of 3.52, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-(3-methylsulfonylphenoxy)benzonitrile is sourced from PubChem (CID 114902433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).