methyl 5-bromo-6-[3-(pentafluoro-λ6-sulfanyl)phenoxy]pyridine-3-carboxylate

C13H9BrF5NO3S — CID 170701241

IUPACmethyl 5-bromo-6-[3-(pentafluoro-λ6-sulfanyl)phenoxy]pyridine-3-carboxylate
SMILESCOC(=O)c1cnc(Oc2cccc(S(F)(F)(F)(F)F)c2)c(Br)c1
InChIInChI=1S/C13H9BrF5NO3S/c1-22-13(21)8-5-11(14)12(20-7-8)23-9-3-2-4-10(6-9)24(15,16,17,18)19/h2-7H,1H3
InChIKeyICMIWVJNLFNSPE-UHFFFAOYSA-N
MW434.18 g/mol
LogP6.08
Rot. Bonds4

About methyl 5-bromo-6-[3-(pentafluoro-λ6-sulfanyl)phenoxy]pyridine-3-carboxylate

methyl 5-bromo-6-[3-(pentafluoro-λ6-sulfanyl)phenoxy]pyridine-3-carboxylate (PubChem CID 170701241) has the molecular formula C13H9BrF5NO3S and a molecular weight of 434.18 g/mol. Its IUPAC name is methyl 5-bromo-6-[3-(pentafluoro-λ6-sulfanyl)phenoxy]pyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-bromo-6-[3-(pentafluoro-λ6-sulfanyl)phenoxy]pyridine-3-carboxylate
PubChem CID170701241
Molecular FormulaC13H9BrF5NO3S
Molecular Weight434.18 g/mol
Exact Mass432.94
IUPAC Namemethyl 5-bromo-6-[3-(pentafluoro-λ6-sulfanyl)phenoxy]pyridine-3-carboxylate
SMILESCOC(=O)c1cnc(Oc2cccc(S(F)(F)(F)(F)F)c2)c(Br)c1
InChIInChI=1S/C13H9BrF5NO3S/c1-22-13(21)8-5-11(14)12(20-7-8)23-9-3-2-4-10(6-9)24(15,16,17,18)19/h2-7H,1H3
InChIKeyICMIWVJNLFNSPE-UHFFFAOYSA-N
XLogP6.08
TPSA48.42 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.18
LogP ≤ 56.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 3-[[6-[(3,5-dibromo-2-pyridinyl)oxy]-1-methylbenzimidazol-2-yl]methoxy]benzoate
CID 66705863
methyl 5-bromo-6-(hydroxymethyl)pyridine-3-carboxylate
CID 134206230
methyl 5-bromo-6-hydrazinylpyridine-3-carboxylate
CID 58208024
propan-2-yl 5-bromo-6-methoxypyridine-3-carboxylate
CID 133057466
methyl 5-fluoro-6-[4-(trifluoromethyl)phenoxy]pyridine-3-carboxylate
CID 146305884
methyl 3-(3-bromo-4-formylphenoxy)benzoate
CID 59525517
3-[(3-bromo-5-chloro-2-pyridinyl)oxy]benzamide
CID 114837598
methyl 2-phenoxypyrimidine-5-carboxylate
CID 68554907
3-bromo-2-(3,4-difluorophenoxy)-5-methylpyridine
CID 105368266
methyl 3-[(3-cyano-2-pyridinyl)oxy]benzoate
CID 18194841
methyl 6-methoxy-5-phenylpyridine-3-carboxylate
CID 86104556
methyl 4-[(5-methyl-3-nitro-2-pyridinyl)oxy]benzoate
CID 66277880

Frequently Asked Questions

What is the IUPAC name of methyl 5-bromo-6-[3-(pentafluoro-λ6-sulfanyl)phenoxy]pyridine-3-carboxylate?
The IUPAC name of methyl 5-bromo-6-[3-(pentafluoro-λ6-sulfanyl)phenoxy]pyridine-3-carboxylate (CID 170701241) is methyl 5-bromo-6-[3-(pentafluoro-λ6-sulfanyl)phenoxy]pyridine-3-carboxylate.
What is the SMILES notation for methyl 5-bromo-6-[3-(pentafluoro-λ6-sulfanyl)phenoxy]pyridine-3-carboxylate?
The canonical SMILES for methyl 5-bromo-6-[3-(pentafluoro-λ6-sulfanyl)phenoxy]pyridine-3-carboxylate is COC(=O)c1cnc(Oc2cccc(S(F)(F)(F)(F)F)c2)c(Br)c1.
What is the InChIKey of methyl 5-bromo-6-[3-(pentafluoro-λ6-sulfanyl)phenoxy]pyridine-3-carboxylate?
The InChIKey is ICMIWVJNLFNSPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9BrF5NO3S/c1-22-13(21)8-5-11(14)12(20-7-8)23-9-3-2-4-10(6-9)24(15,16,17,18)19/h2-7H,1H3.
What are the key properties of methyl 5-bromo-6-[3-(pentafluoro-λ6-sulfanyl)phenoxy]pyridine-3-carboxylate?
methyl 5-bromo-6-[3-(pentafluoro-λ6-sulfanyl)phenoxy]pyridine-3-carboxylate has a molecular weight of 434.18 g/mol, XLogP of 6.08, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-bromo-6-[3-(pentafluoro-λ6-sulfanyl)phenoxy]pyridine-3-carboxylate is sourced from PubChem (CID 170701241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).