2-chloropyridine-3-sulfonic acid;N,N-dimethylformamide

C8H11ClN2O4S — CID 160516087

IUPAC2-chloropyridine-3-sulfonic acid;N,N-dimethylformamide
SMILESCN(C)C=O.O=S(=O)(O)c1cccnc1Cl
InChIInChI=1S/C5H4ClNO3S.C3H7NO/c6-5-4(11(8,9)10)2-1-3-7-5;1-4(2)3-5/h1-3H,(H,8,9,10);3H,1-2H3
InChIKeyQTRFLVBSRORIBK-UHFFFAOYSA-N
MW266.71 g/mol
LogP0.69
Rot. Bonds2

About 2-chloropyridine-3-sulfonic acid;N,N-dimethylformamide

2-chloropyridine-3-sulfonic acid;N,N-dimethylformamide (PubChem CID 160516087) has the molecular formula C8H11ClN2O4S and a molecular weight of 266.71 g/mol. Its IUPAC name is 2-chloropyridine-3-sulfonic acid;N,N-dimethylformamide.

Molecular Properties

Compound Name2-chloropyridine-3-sulfonic acid;N,N-dimethylformamide
PubChem CID160516087
Molecular FormulaC8H11ClN2O4S
Molecular Weight266.71 g/mol
Exact Mass266.01
IUPAC Name2-chloropyridine-3-sulfonic acid;N,N-dimethylformamide
SMILESCN(C)C=O.O=S(=O)(O)c1cccnc1Cl
InChIInChI=1S/C5H4ClNO3S.C3H7NO/c6-5-4(11(8,9)10)2-1-3-7-5;1-4(2)3-5/h1-3H,(H,8,9,10);3H,1-2H3
InChIKeyQTRFLVBSRORIBK-UHFFFAOYSA-N
XLogP0.69
TPSA87.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.71
LogP ≤ 50.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-chloropyridine-3-sulfonic acid;N,N-dimethylformamide?
The IUPAC name of 2-chloropyridine-3-sulfonic acid;N,N-dimethylformamide (CID 160516087) is 2-chloropyridine-3-sulfonic acid;N,N-dimethylformamide.
What is the SMILES notation for 2-chloropyridine-3-sulfonic acid;N,N-dimethylformamide?
The canonical SMILES for 2-chloropyridine-3-sulfonic acid;N,N-dimethylformamide is CN(C)C=O.O=S(=O)(O)c1cccnc1Cl.
What is the InChIKey of 2-chloropyridine-3-sulfonic acid;N,N-dimethylformamide?
The InChIKey is QTRFLVBSRORIBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H4ClNO3S.C3H7NO/c6-5-4(11(8,9)10)2-1-3-7-5;1-4(2)3-5/h1-3H,(H,8,9,10);3H,1-2H3.
What are the key properties of 2-chloropyridine-3-sulfonic acid;N,N-dimethylformamide?
2-chloropyridine-3-sulfonic acid;N,N-dimethylformamide has a molecular weight of 266.71 g/mol, XLogP of 0.69, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloropyridine-3-sulfonic acid;N,N-dimethylformamide is sourced from PubChem (CID 160516087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).