(5-bromo-3-chloro-2-pyridinyl) ethanesulfonate

C7H7BrClNO3S — CID 118080132

IUPAC(5-bromo-3-chloro-2-pyridinyl) ethanesulfonate
SMILESCCS(=O)(=O)Oc1ncc(Br)cc1Cl
InChIInChI=1S/C7H7BrClNO3S/c1-2-14(11,12)13-7-6(9)3-5(8)4-10-7/h3-4H,2H2,1H3
InChIKeyZCLDUYSKYJBDOC-UHFFFAOYSA-N
MW300.56 g/mol
LogP2.23
Rot. Bonds3

About (5-bromo-3-chloro-2-pyridinyl) ethanesulfonate

(5-bromo-3-chloro-2-pyridinyl) ethanesulfonate (PubChem CID 118080132) has the molecular formula C7H7BrClNO3S and a molecular weight of 300.56 g/mol. Its IUPAC name is (5-bromo-3-chloro-2-pyridinyl) ethanesulfonate.

Molecular Properties

Compound Name(5-bromo-3-chloro-2-pyridinyl) ethanesulfonate
PubChem CID118080132
Molecular FormulaC7H7BrClNO3S
Molecular Weight300.56 g/mol
Exact Mass298.90
IUPAC Name(5-bromo-3-chloro-2-pyridinyl) ethanesulfonate
SMILESCCS(=O)(=O)Oc1ncc(Br)cc1Cl
InChIInChI=1S/C7H7BrClNO3S/c1-2-14(11,12)13-7-6(9)3-5(8)4-10-7/h3-4H,2H2,1H3
InChIKeyZCLDUYSKYJBDOC-UHFFFAOYSA-N
XLogP2.23
TPSA56.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.56
LogP ≤ 52.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

5-bromo-3-chloro-2-ethoxypyridine
CID 71303680
N-[2-[(5-bromo-3-chloro-2-pyridinyl)oxy]ethyl]-N-propan-2-ylpropan-2-amine
CID 103583744
5-bromo-3-chloro-2-[(1-methylcyclopropyl)methoxy]pyridine
CID 118193954
(2-chloropyrimidin-5-yl) ethanesulfonate
CID 175236462
(2,5-dichloro-3-pyridinyl) ethanesulfonate
CID 175051342
1-(5-bromo-3-chloro-2-pyridinyl)propan-1-one
CID 174823193
5-bromo-3-chloro-2-(2-chloro-4-methylphenoxy)pyridine
CID 103583695
5-bromo-2-(4-bromo-2-nitrophenoxy)-3-chloropyridine
CID 103583721
1-N-(5-bromo-3-chloro-2-pyridinyl)-2-ethylbutane-1,2-diamine
CID 103582865
5-bromo-3-chloro-2-(2,6-dichloro-4-nitrophenoxy)pyridine
CID 103583685
2-[(5-bromo-3-chloro-2-pyridinyl)oxy]phenol
CID 103582945
5-bromo-3-chloro-N-ethylpyridine-2-carboxamide
CID 155923575

Frequently Asked Questions

What is the IUPAC name of (5-bromo-3-chloro-2-pyridinyl) ethanesulfonate?
The IUPAC name of (5-bromo-3-chloro-2-pyridinyl) ethanesulfonate (CID 118080132) is (5-bromo-3-chloro-2-pyridinyl) ethanesulfonate.
What is the SMILES notation for (5-bromo-3-chloro-2-pyridinyl) ethanesulfonate?
The canonical SMILES for (5-bromo-3-chloro-2-pyridinyl) ethanesulfonate is CCS(=O)(=O)Oc1ncc(Br)cc1Cl.
What is the InChIKey of (5-bromo-3-chloro-2-pyridinyl) ethanesulfonate?
The InChIKey is ZCLDUYSKYJBDOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7BrClNO3S/c1-2-14(11,12)13-7-6(9)3-5(8)4-10-7/h3-4H,2H2,1H3.
What are the key properties of (5-bromo-3-chloro-2-pyridinyl) ethanesulfonate?
(5-bromo-3-chloro-2-pyridinyl) ethanesulfonate has a molecular weight of 300.56 g/mol, XLogP of 2.23, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5-bromo-3-chloro-2-pyridinyl) ethanesulfonate is sourced from PubChem (CID 118080132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).