3-[2-bromo-4-(methylsulfonylmethyl)phenoxy]pyridine

C13H12BrNO3S — CID 139341736

IUPAC3-[2-bromo-4-(methylsulfonylmethyl)phenoxy]pyridine
SMILESCS(=O)(=O)Cc1ccc(Oc2cccnc2)c(Br)c1
InChIInChI=1S/C13H12BrNO3S/c1-19(16,17)9-10-4-5-13(12(14)7-10)18-11-3-2-6-15-8-11/h2-8H,9H2,1H3
InChIKeyXKXGXZLYDINSMX-UHFFFAOYSA-N
MW342.21 g/mol
LogP3.18
Rot. Bonds4

About 3-[2-bromo-4-(methylsulfonylmethyl)phenoxy]pyridine

3-[2-bromo-4-(methylsulfonylmethyl)phenoxy]pyridine (PubChem CID 139341736) has the molecular formula C13H12BrNO3S and a molecular weight of 342.21 g/mol. Its IUPAC name is 3-[2-bromo-4-(methylsulfonylmethyl)phenoxy]pyridine.

Molecular Properties

Compound Name3-[2-bromo-4-(methylsulfonylmethyl)phenoxy]pyridine
PubChem CID139341736
Molecular FormulaC13H12BrNO3S
Molecular Weight342.21 g/mol
Exact Mass340.97
IUPAC Name3-[2-bromo-4-(methylsulfonylmethyl)phenoxy]pyridine
SMILESCS(=O)(=O)Cc1ccc(Oc2cccnc2)c(Br)c1
InChIInChI=1S/C13H12BrNO3S/c1-19(16,17)9-10-4-5-13(12(14)7-10)18-11-3-2-6-15-8-11/h2-8H,9H2,1H3
InChIKeyXKXGXZLYDINSMX-UHFFFAOYSA-N
XLogP3.18
TPSA56.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.21
LogP ≤ 53.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-bromo-1-(4-fluorophenoxy)-4-(methylsulfonylmethyl)benzene
CID 139341597
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(1S)-1-(3-bromo-4-pyridin-3-yloxyphenyl)ethanol
CID 78941748
(1S)-1-(3-bromo-4-pyridin-3-yloxyphenyl)ethanamine
CID 55185347
3-bromo-4-pyridin-3-yloxypyridine
CID 11779936
(3-methyl-4-pyridin-3-yloxyphenyl)methanol
CID 62124917
5-bromo-2-pyridin-3-yloxyaniline
CID 26190498
3-amino-N,N-dimethyl-4-pyridin-3-yloxybenzenesulfonamide
CID 43162717
N-(2-methyl-4-methylsulfonyl-5-pyridin-3-yloxyphenyl)methanimine
CID 151805326
(3-bromo-4-phenoxyphenyl)methanamine
CID 82797010
3-bromopyridine;3-(2-ethoxyphenoxy)pyridine
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2-methyl-3-pyridin-3-yloxypyridine
CID 172764474

Frequently Asked Questions

What is the IUPAC name of 3-[2-bromo-4-(methylsulfonylmethyl)phenoxy]pyridine?
The IUPAC name of 3-[2-bromo-4-(methylsulfonylmethyl)phenoxy]pyridine (CID 139341736) is 3-[2-bromo-4-(methylsulfonylmethyl)phenoxy]pyridine.
What is the SMILES notation for 3-[2-bromo-4-(methylsulfonylmethyl)phenoxy]pyridine?
The canonical SMILES for 3-[2-bromo-4-(methylsulfonylmethyl)phenoxy]pyridine is CS(=O)(=O)Cc1ccc(Oc2cccnc2)c(Br)c1.
What is the InChIKey of 3-[2-bromo-4-(methylsulfonylmethyl)phenoxy]pyridine?
The InChIKey is XKXGXZLYDINSMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12BrNO3S/c1-19(16,17)9-10-4-5-13(12(14)7-10)18-11-3-2-6-15-8-11/h2-8H,9H2,1H3.
What are the key properties of 3-[2-bromo-4-(methylsulfonylmethyl)phenoxy]pyridine?
3-[2-bromo-4-(methylsulfonylmethyl)phenoxy]pyridine has a molecular weight of 342.21 g/mol, XLogP of 3.18, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-bromo-4-(methylsulfonylmethyl)phenoxy]pyridine is sourced from PubChem (CID 139341736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).