sodium 4-chloro-3-methyl-1,2-oxazole-5-sulfinate

C4H3ClNNaO3S — CID 165455309

IUPACsodium 4-chloro-3-methyl-1,2-oxazole-5-sulfinate
SMILESCc1noc(S(=O)[O-])c1Cl.[Na+]
InChIInChI=1S/C4H4ClNO3S.Na/c1-2-3(5)4(9-6-2)10(7)8;/h1H3,(H,7,8);/q;+1/p-1
InChIKeyOWAKQZPZCQEYPU-UHFFFAOYSA-M
MW203.58 g/mol
LogP-2.12
Rot. Bonds1

About sodium 4-chloro-3-methyl-1,2-oxazole-5-sulfinate

sodium 4-chloro-3-methyl-1,2-oxazole-5-sulfinate (PubChem CID 165455309) has the molecular formula C4H3ClNNaO3S and a molecular weight of 203.58 g/mol. Its IUPAC name is sodium 4-chloro-3-methyl-1,2-oxazole-5-sulfinate.

Molecular Properties

Compound Namesodium 4-chloro-3-methyl-1,2-oxazole-5-sulfinate
PubChem CID165455309
Molecular FormulaC4H3ClNNaO3S
Molecular Weight203.58 g/mol
Exact Mass202.94
IUPAC Namesodium 4-chloro-3-methyl-1,2-oxazole-5-sulfinate
SMILESCc1noc(S(=O)[O-])c1Cl.[Na+]
InChIInChI=1S/C4H4ClNO3S.Na/c1-2-3(5)4(9-6-2)10(7)8;/h1H3,(H,7,8);/q;+1/p-1
InChIKeyOWAKQZPZCQEYPU-UHFFFAOYSA-M
XLogP-2.12
TPSA66.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.58
LogP ≤ 5-2.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze sodium 4-chloro-3-methyl-1,2-oxazole-5-sulfinate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of sodium 4-chloro-3-methyl-1,2-oxazole-5-sulfinate?
The IUPAC name of sodium 4-chloro-3-methyl-1,2-oxazole-5-sulfinate (CID 165455309) is sodium 4-chloro-3-methyl-1,2-oxazole-5-sulfinate.
What is the SMILES notation for sodium 4-chloro-3-methyl-1,2-oxazole-5-sulfinate?
The canonical SMILES for sodium 4-chloro-3-methyl-1,2-oxazole-5-sulfinate is Cc1noc(S(=O)[O-])c1Cl.[Na+].
What is the InChIKey of sodium 4-chloro-3-methyl-1,2-oxazole-5-sulfinate?
The InChIKey is OWAKQZPZCQEYPU-UHFFFAOYSA-M. The full InChI is InChI=1S/C4H4ClNO3S.Na/c1-2-3(5)4(9-6-2)10(7)8;/h1H3,(H,7,8);/q;+1/p-1.
What are the key properties of sodium 4-chloro-3-methyl-1,2-oxazole-5-sulfinate?
sodium 4-chloro-3-methyl-1,2-oxazole-5-sulfinate has a molecular weight of 203.58 g/mol, XLogP of -2.12, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 4-chloro-3-methyl-1,2-oxazole-5-sulfinate is sourced from PubChem (CID 165455309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).