3-bromo-5-(4-methylsulfonylphenoxy)benzonitrile

C14H10BrNO3S — CID 102817989

IUPAC3-bromo-5-(4-methylsulfonylphenoxy)benzonitrile
SMILESCS(=O)(=O)c1ccc(Oc2cc(Br)cc(C#N)c2)cc1
InChIInChI=1S/C14H10BrNO3S/c1-20(17,18)14-4-2-12(3-5-14)19-13-7-10(9-16)6-11(15)8-13/h2-8H,1H3
InChIKeyYNFGFIOWCMFUNH-UHFFFAOYSA-N
MW352.21 g/mol
LogP3.52
Rot. Bonds3

About 3-bromo-5-(4-methylsulfonylphenoxy)benzonitrile

3-bromo-5-(4-methylsulfonylphenoxy)benzonitrile (PubChem CID 102817989) has the molecular formula C14H10BrNO3S and a molecular weight of 352.21 g/mol. Its IUPAC name is 3-bromo-5-(4-methylsulfonylphenoxy)benzonitrile.

Molecular Properties

Compound Name3-bromo-5-(4-methylsulfonylphenoxy)benzonitrile
PubChem CID102817989
Molecular FormulaC14H10BrNO3S
Molecular Weight352.21 g/mol
Exact Mass350.96
IUPAC Name3-bromo-5-(4-methylsulfonylphenoxy)benzonitrile
SMILESCS(=O)(=O)c1ccc(Oc2cc(Br)cc(C#N)c2)cc1
InChIInChI=1S/C14H10BrNO3S/c1-20(17,18)14-4-2-12(3-5-14)19-13-7-10(9-16)6-11(15)8-13/h2-8H,1H3
InChIKeyYNFGFIOWCMFUNH-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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Frequently Asked Questions

What is the IUPAC name of 3-bromo-5-(4-methylsulfonylphenoxy)benzonitrile?
The IUPAC name of 3-bromo-5-(4-methylsulfonylphenoxy)benzonitrile (CID 102817989) is 3-bromo-5-(4-methylsulfonylphenoxy)benzonitrile.
What is the SMILES notation for 3-bromo-5-(4-methylsulfonylphenoxy)benzonitrile?
The canonical SMILES for 3-bromo-5-(4-methylsulfonylphenoxy)benzonitrile is CS(=O)(=O)c1ccc(Oc2cc(Br)cc(C#N)c2)cc1.
What is the InChIKey of 3-bromo-5-(4-methylsulfonylphenoxy)benzonitrile?
The InChIKey is YNFGFIOWCMFUNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10BrNO3S/c1-20(17,18)14-4-2-12(3-5-14)19-13-7-10(9-16)6-11(15)8-13/h2-8H,1H3.
What are the key properties of 3-bromo-5-(4-methylsulfonylphenoxy)benzonitrile?
3-bromo-5-(4-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 3-bromo-5-(4-methylsulfonylphenoxy)benzonitrile is sourced from PubChem (CID 102817989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).