sodium (5-bromo-2-pyridinyl)-hydroxymethanesulfonate

C6H5BrNNaO4S — CID 103574332

IUPACsodium (5-bromo-2-pyridinyl)-hydroxymethanesulfonate
SMILESO=S(=O)([O-])C(O)c1ccc(Br)cn1.[Na+]
InChIInChI=1S/C6H6BrNO4S.Na/c7-4-1-2-5(8-3-4)6(9)13(10,11)12;/h1-3,6,9H,(H,10,11,12);/q;+1/p-1
InChIKeyLXAFLAZGVQTLRO-UHFFFAOYSA-M
MW290.07 g/mol
LogP-2.62
Rot. Bonds2

About sodium (5-bromo-2-pyridinyl)-hydroxymethanesulfonate

sodium (5-bromo-2-pyridinyl)-hydroxymethanesulfonate (PubChem CID 103574332) has the molecular formula C6H5BrNNaO4S and a molecular weight of 290.07 g/mol. Its IUPAC name is sodium (5-bromo-2-pyridinyl)-hydroxymethanesulfonate.

Molecular Properties

Compound Namesodium (5-bromo-2-pyridinyl)-hydroxymethanesulfonate
PubChem CID103574332
Molecular FormulaC6H5BrNNaO4S
Molecular Weight290.07 g/mol
Exact Mass288.90
IUPAC Namesodium (5-bromo-2-pyridinyl)-hydroxymethanesulfonate
SMILESO=S(=O)([O-])C(O)c1ccc(Br)cn1.[Na+]
InChIInChI=1S/C6H6BrNO4S.Na/c7-4-1-2-5(8-3-4)6(9)13(10,11)12;/h1-3,6,9H,(H,10,11,12);/q;+1/p-1
InChIKeyLXAFLAZGVQTLRO-UHFFFAOYSA-M
XLogP-2.62
TPSA90.32 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.07
LogP ≤ 5-2.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze sodium (5-bromo-2-pyridinyl)-hydroxymethanesulfonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(5-bromo-2-pyridinyl)ethanol
CID 42614288
1-(5-bromo-2-pyridinyl)-4-ethylsulfonylbutan-1-ol
CID 113393969
(5-bromo-2-pyridinyl)-phenylmethanol
CID 10587663
(5-bromo-2-pyridinyl)-pyrimidin-2-ylmethanol
CID 171846031
2-(4-bromophenyl)-1-(5-bromo-2-pyridinyl)ethanol
CID 113393940
3-bromo-1-(5-bromo-2-pyridinyl)propane-1,2-diol
CID 171861041
(2R)-2-(5-bromo-2-pyridinyl)-2-cyanoacetic acid
CID 86339070
[(1S)-1-(5-bromo-2-pyridinyl)ethyl]azanium chloride
CID 89251860
5-bromopyridine-2-sulfonyl chloride;hydrochloride
CID 46738887
5-bromo-2-(5-bromo-2-pyridinyl)pyridine
CID 10903103
1-(5-bromo-2-pyridinyl)-2-methylpentan-1-ol
CID 107892788
5-bromopyridine-2-carbaldehyde;(5-bromo-2-pyridinyl)-phenylmethanol
CID 160603404

Frequently Asked Questions

What is the IUPAC name of sodium (5-bromo-2-pyridinyl)-hydroxymethanesulfonate?
The IUPAC name of sodium (5-bromo-2-pyridinyl)-hydroxymethanesulfonate (CID 103574332) is sodium (5-bromo-2-pyridinyl)-hydroxymethanesulfonate.
What is the SMILES notation for sodium (5-bromo-2-pyridinyl)-hydroxymethanesulfonate?
The canonical SMILES for sodium (5-bromo-2-pyridinyl)-hydroxymethanesulfonate is O=S(=O)([O-])C(O)c1ccc(Br)cn1.[Na+].
What is the InChIKey of sodium (5-bromo-2-pyridinyl)-hydroxymethanesulfonate?
The InChIKey is LXAFLAZGVQTLRO-UHFFFAOYSA-M. The full InChI is InChI=1S/C6H6BrNO4S.Na/c7-4-1-2-5(8-3-4)6(9)13(10,11)12;/h1-3,6,9H,(H,10,11,12);/q;+1/p-1.
What are the key properties of sodium (5-bromo-2-pyridinyl)-hydroxymethanesulfonate?
sodium (5-bromo-2-pyridinyl)-hydroxymethanesulfonate has a molecular weight of 290.07 g/mol, XLogP of -2.62, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for sodium (5-bromo-2-pyridinyl)-hydroxymethanesulfonate is sourced from PubChem (CID 103574332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).