2-[chloro-(2-phenoxyphenyl)methyl]sulfonyl-1-oxidopyridin-1-ium

C18H14ClNO4S — CID 13075646

IUPAC2-[chloro-(2-phenoxyphenyl)methyl]sulfonyl-1-oxidopyridin-1-ium
SMILESO=S(=O)(c1cccc[n+]1[O-])C(Cl)c1ccccc1Oc1ccccc1
InChIInChI=1S/C18H14ClNO4S/c19-18(25(22,23)17-12-6-7-13-20(17)21)15-10-4-5-11-16(15)24-14-8-2-1-3-9-14/h1-13,18H
InChIKeyWUDMQXDCJOBUTF-UHFFFAOYSA-N
MW375.83 g/mol
LogP3.82
Rot. Bonds5

About 2-[chloro-(2-phenoxyphenyl)methyl]sulfonyl-1-oxidopyridin-1-ium

2-[chloro-(2-phenoxyphenyl)methyl]sulfonyl-1-oxidopyridin-1-ium (PubChem CID 13075646) has the molecular formula C18H14ClNO4S and a molecular weight of 375.83 g/mol. Its IUPAC name is 2-[chloro-(2-phenoxyphenyl)methyl]sulfonyl-1-oxidopyridin-1-ium.

Molecular Properties

Compound Name2-[chloro-(2-phenoxyphenyl)methyl]sulfonyl-1-oxidopyridin-1-ium
PubChem CID13075646
Molecular FormulaC18H14ClNO4S
Molecular Weight375.83 g/mol
Exact Mass375.03
IUPAC Name2-[chloro-(2-phenoxyphenyl)methyl]sulfonyl-1-oxidopyridin-1-ium
SMILESO=S(=O)(c1cccc[n+]1[O-])C(Cl)c1ccccc1Oc1ccccc1
InChIInChI=1S/C18H14ClNO4S/c19-18(25(22,23)17-12-6-7-13-20(17)21)15-10-4-5-11-16(15)24-14-8-2-1-3-9-14/h1-13,18H
InChIKeyWUDMQXDCJOBUTF-UHFFFAOYSA-N
XLogP3.82
TPSA70.31 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.83
LogP ≤ 53.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 2-[chloro-(2-phenoxyphenyl)methyl]sulfonyl-1-oxidopyridin-1-ium 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-[chloro-(2-phenoxyphenyl)methyl]sulfonyl-1-oxidopyridin-1-ium?
The IUPAC name of 2-[chloro-(2-phenoxyphenyl)methyl]sulfonyl-1-oxidopyridin-1-ium (CID 13075646) is 2-[chloro-(2-phenoxyphenyl)methyl]sulfonyl-1-oxidopyridin-1-ium.
What is the SMILES notation for 2-[chloro-(2-phenoxyphenyl)methyl]sulfonyl-1-oxidopyridin-1-ium?
The canonical SMILES for 2-[chloro-(2-phenoxyphenyl)methyl]sulfonyl-1-oxidopyridin-1-ium is O=S(=O)(c1cccc[n+]1[O-])C(Cl)c1ccccc1Oc1ccccc1.
What is the InChIKey of 2-[chloro-(2-phenoxyphenyl)methyl]sulfonyl-1-oxidopyridin-1-ium?
The InChIKey is WUDMQXDCJOBUTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14ClNO4S/c19-18(25(22,23)17-12-6-7-13-20(17)21)15-10-4-5-11-16(15)24-14-8-2-1-3-9-14/h1-13,18H.
What are the key properties of 2-[chloro-(2-phenoxyphenyl)methyl]sulfonyl-1-oxidopyridin-1-ium?
2-[chloro-(2-phenoxyphenyl)methyl]sulfonyl-1-oxidopyridin-1-ium has a molecular weight of 375.83 g/mol, XLogP of 3.82, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[chloro-(2-phenoxyphenyl)methyl]sulfonyl-1-oxidopyridin-1-ium is sourced from PubChem (CID 13075646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).