2-[2-(4-bromophenoxy)ethyl]-5-ethylpyridine;hydroxy sulfite

C15H17BrNO5S- — CID 171030580

IUPAC2-[2-(4-bromophenoxy)ethyl]-5-ethylpyridine;hydroxy sulfite
SMILESCCc1ccc(CCOc2ccc(Br)cc2)nc1.O=S([O-])OO
InChIInChI=1S/C15H16BrNO.H2O4S/c1-2-12-3-6-14(17-11-12)9-10-18-15-7-4-13(16)5-8-15;1-4-5(2)3/h3-8,11H,2,9-10H2,1H3;1H,(H,2,3)/p-1
InChIKeyDQQXOTABRYOFCB-UHFFFAOYSA-M
MW403.27 g/mol
LogP3.30
Rot. Bonds6

About 2-[2-(4-bromophenoxy)ethyl]-5-ethylpyridine;hydroxy sulfite

2-[2-(4-bromophenoxy)ethyl]-5-ethylpyridine;hydroxy sulfite (PubChem CID 171030580) has the molecular formula C15H17BrNO5S- and a molecular weight of 403.27 g/mol. Its IUPAC name is 2-[2-(4-bromophenoxy)ethyl]-5-ethylpyridine;hydroxy sulfite.

Molecular Properties

Compound Name2-[2-(4-bromophenoxy)ethyl]-5-ethylpyridine;hydroxy sulfite
PubChem CID171030580
Molecular FormulaC15H17BrNO5S-
Molecular Weight403.27 g/mol
Exact Mass402.00
IUPAC Name2-[2-(4-bromophenoxy)ethyl]-5-ethylpyridine;hydroxy sulfite
SMILESCCc1ccc(CCOc2ccc(Br)cc2)nc1.O=S([O-])OO
InChIInChI=1S/C15H16BrNO.H2O4S/c1-2-12-3-6-14(17-11-12)9-10-18-15-7-4-13(16)5-8-15;1-4-5(2)3/h3-8,11H,2,9-10H2,1H3;1H,(H,2,3)/p-1
InChIKeyDQQXOTABRYOFCB-UHFFFAOYSA-M
XLogP3.30
TPSA91.71 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.27
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'sulfinic_acid', 'substructure': 'N/A'}

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Related Compounds

2-[2-(4-bromophenoxy)ethyl]-5-ethylpyridine;sulfuric acid
CID 131698614
2-(5-ethyl-2-pyridinyl)ethanol;4-[2-(5-ethyl-2-pyridinyl)ethoxy]benzaldehyde
CID 158188022
2-bromo-3-[4-[2-(5-ethyl-2-pyridinyl)ethoxy]phenyl]prop-2-enoic acid
CID 141245555
4-[2-(5-ethyl-2-pyridinyl)ethoxy]benzaldehyde;oxalic acid
CID 87789776
ethyl 2-[4-[2-(5-ethyl-2-pyridinyl)ethoxy]phenyl]propanoate
CID 53249782
(2R)-2-ethoxy-3-[4-[2-(5-ethyl-2-pyridinyl)ethoxy]phenyl]propanoic acid
CID 67367096
5-[[4-[2-(5-ethyl-2-pyridinyl)ethoxy]phenyl]methyl]-2-hydroxy-1,3-thiazolidin-4-one
CID 123189296
CID 87897089
CID 87897089
2-carbamoylsulfanyl-3-[4-[2-(5-ethyl-2-pyridinyl)ethoxy]phenyl]propanoic acid
CID 58629732
4-[2-(5-bromo-2-pyridinyl)ethoxy]benzonitrile
CID 169435503
ethyl 3-[4-[2-(5-ethyl-2-pyridinyl)ethoxy]phenyl]oxirane-2-carboxylate
CID 11473302
[(5S)-5-[[4-[2-(5-ethyl-2-pyridinyl)ethoxy]phenyl]methyl]-2,4-dioxo-1,3-thiazolidin-5-yl]mercury
CID 163894147

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-bromophenoxy)ethyl]-5-ethylpyridine;hydroxy sulfite?
The IUPAC name of 2-[2-(4-bromophenoxy)ethyl]-5-ethylpyridine;hydroxy sulfite (CID 171030580) is 2-[2-(4-bromophenoxy)ethyl]-5-ethylpyridine;hydroxy sulfite.
What is the SMILES notation for 2-[2-(4-bromophenoxy)ethyl]-5-ethylpyridine;hydroxy sulfite?
The canonical SMILES for 2-[2-(4-bromophenoxy)ethyl]-5-ethylpyridine;hydroxy sulfite is CCc1ccc(CCOc2ccc(Br)cc2)nc1.O=S([O-])OO.
What is the InChIKey of 2-[2-(4-bromophenoxy)ethyl]-5-ethylpyridine;hydroxy sulfite?
The InChIKey is DQQXOTABRYOFCB-UHFFFAOYSA-M. The full InChI is InChI=1S/C15H16BrNO.H2O4S/c1-2-12-3-6-14(17-11-12)9-10-18-15-7-4-13(16)5-8-15;1-4-5(2)3/h3-8,11H,2,9-10H2,1H3;1H,(H,2,3)/p-1.
What are the key properties of 2-[2-(4-bromophenoxy)ethyl]-5-ethylpyridine;hydroxy sulfite?
2-[2-(4-bromophenoxy)ethyl]-5-ethylpyridine;hydroxy sulfite has a molecular weight of 403.27 g/mol, XLogP of 3.30, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-bromophenoxy)ethyl]-5-ethylpyridine;hydroxy sulfite is sourced from PubChem (CID 171030580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).