[2-(4-chlorophenyl)-3-pyridinyl]methyl hydrogen sulfate

C12H10ClNO4S — CID 163957282

IUPAC[2-(4-chlorophenyl)-3-pyridinyl]methyl hydrogen sulfate
SMILESO=S(=O)(O)OCc1cccnc1-c1ccc(Cl)cc1
InChIInChI=1S/C12H10ClNO4S/c13-11-5-3-9(4-6-11)12-10(2-1-7-14-12)8-18-19(15,16)17/h1-7H,8H2,(H,15,16,17)
InChIKeySEMBVWYXSGURBK-UHFFFAOYSA-N
MW299.74 g/mol
LogP2.72
Rot. Bonds4

About [2-(4-chlorophenyl)-3-pyridinyl]methyl hydrogen sulfate

[2-(4-chlorophenyl)-3-pyridinyl]methyl hydrogen sulfate (PubChem CID 163957282) has the molecular formula C12H10ClNO4S and a molecular weight of 299.74 g/mol. Its IUPAC name is [2-(4-chlorophenyl)-3-pyridinyl]methyl hydrogen sulfate.

Molecular Properties

Compound Name[2-(4-chlorophenyl)-3-pyridinyl]methyl hydrogen sulfate
PubChem CID163957282
Molecular FormulaC12H10ClNO4S
Molecular Weight299.74 g/mol
Exact Mass299.00
IUPAC Name[2-(4-chlorophenyl)-3-pyridinyl]methyl hydrogen sulfate
SMILESO=S(=O)(O)OCc1cccnc1-c1ccc(Cl)cc1
InChIInChI=1S/C12H10ClNO4S/c13-11-5-3-9(4-6-11)12-10(2-1-7-14-12)8-18-19(15,16)17/h1-7H,8H2,(H,15,16,17)
InChIKeySEMBVWYXSGURBK-UHFFFAOYSA-N
XLogP2.72
TPSA76.49 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.74
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [2-(4-chlorophenyl)-3-pyridinyl]methyl hydrogen sulfate 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 [2-(4-chlorophenyl)-3-pyridinyl]methyl hydrogen sulfate?
The IUPAC name of [2-(4-chlorophenyl)-3-pyridinyl]methyl hydrogen sulfate (CID 163957282) is [2-(4-chlorophenyl)-3-pyridinyl]methyl hydrogen sulfate.
What is the SMILES notation for [2-(4-chlorophenyl)-3-pyridinyl]methyl hydrogen sulfate?
The canonical SMILES for [2-(4-chlorophenyl)-3-pyridinyl]methyl hydrogen sulfate is O=S(=O)(O)OCc1cccnc1-c1ccc(Cl)cc1.
What is the InChIKey of [2-(4-chlorophenyl)-3-pyridinyl]methyl hydrogen sulfate?
The InChIKey is SEMBVWYXSGURBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10ClNO4S/c13-11-5-3-9(4-6-11)12-10(2-1-7-14-12)8-18-19(15,16)17/h1-7H,8H2,(H,15,16,17).
What are the key properties of [2-(4-chlorophenyl)-3-pyridinyl]methyl hydrogen sulfate?
[2-(4-chlorophenyl)-3-pyridinyl]methyl hydrogen sulfate has a molecular weight of 299.74 g/mol, XLogP of 2.72, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-chlorophenyl)-3-pyridinyl]methyl hydrogen sulfate is sourced from PubChem (CID 163957282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).