[4-[5-(4-chlorophenyl)-6-oxo-1H-pyridazin-4-yl]phenyl]methanesulfinate

C17H12ClN2O3S- — CID 174375147

IUPAC[4-[5-(4-chlorophenyl)-6-oxo-1H-pyridazin-4-yl]phenyl]methanesulfinate
SMILESO=c1[nH]ncc(-c2ccc(CS(=O)[O-])cc2)c1-c1ccc(Cl)cc1
InChIInChI=1S/C17H13ClN2O3S/c18-14-7-5-13(6-8-14)16-15(9-19-20-17(16)21)12-3-1-11(2-4-12)10-24(22)23/h1-9H,10H2,(H,20,21)(H,22,23)/p-1
InChIKeyDGPMENGWNNQYSV-UHFFFAOYSA-M
MW359.81 g/mol
LogP3.14
Rot. Bonds4

About [4-[5-(4-chlorophenyl)-6-oxo-1H-pyridazin-4-yl]phenyl]methanesulfinate

[4-[5-(4-chlorophenyl)-6-oxo-1H-pyridazin-4-yl]phenyl]methanesulfinate (PubChem CID 174375147) has the molecular formula C17H12ClN2O3S- and a molecular weight of 359.81 g/mol. Its IUPAC name is [4-[5-(4-chlorophenyl)-6-oxo-1H-pyridazin-4-yl]phenyl]methanesulfinate.

Molecular Properties

Compound Name[4-[5-(4-chlorophenyl)-6-oxo-1H-pyridazin-4-yl]phenyl]methanesulfinate
PubChem CID174375147
Molecular FormulaC17H12ClN2O3S-
Molecular Weight359.81 g/mol
Exact Mass359.03
IUPAC Name[4-[5-(4-chlorophenyl)-6-oxo-1H-pyridazin-4-yl]phenyl]methanesulfinate
SMILESO=c1[nH]ncc(-c2ccc(CS(=O)[O-])cc2)c1-c1ccc(Cl)cc1
InChIInChI=1S/C17H13ClN2O3S/c18-14-7-5-13(6-8-14)16-15(9-19-20-17(16)21)12-3-1-11(2-4-12)10-24(22)23/h1-9H,10H2,(H,20,21)(H,22,23)/p-1
InChIKeyDGPMENGWNNQYSV-UHFFFAOYSA-M
XLogP3.14
TPSA85.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.81
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4-[5-(4-chlorophenyl)-6-oxo-1H-pyridazin-4-yl]phenyl]methanesulfinate?
The IUPAC name of [4-[5-(4-chlorophenyl)-6-oxo-1H-pyridazin-4-yl]phenyl]methanesulfinate (CID 174375147) is [4-[5-(4-chlorophenyl)-6-oxo-1H-pyridazin-4-yl]phenyl]methanesulfinate.
What is the SMILES notation for [4-[5-(4-chlorophenyl)-6-oxo-1H-pyridazin-4-yl]phenyl]methanesulfinate?
The canonical SMILES for [4-[5-(4-chlorophenyl)-6-oxo-1H-pyridazin-4-yl]phenyl]methanesulfinate is O=c1[nH]ncc(-c2ccc(CS(=O)[O-])cc2)c1-c1ccc(Cl)cc1.
What is the InChIKey of [4-[5-(4-chlorophenyl)-6-oxo-1H-pyridazin-4-yl]phenyl]methanesulfinate?
The InChIKey is DGPMENGWNNQYSV-UHFFFAOYSA-M. The full InChI is InChI=1S/C17H13ClN2O3S/c18-14-7-5-13(6-8-14)16-15(9-19-20-17(16)21)12-3-1-11(2-4-12)10-24(22)23/h1-9H,10H2,(H,20,21)(H,22,23)/p-1.
What are the key properties of [4-[5-(4-chlorophenyl)-6-oxo-1H-pyridazin-4-yl]phenyl]methanesulfinate?
[4-[5-(4-chlorophenyl)-6-oxo-1H-pyridazin-4-yl]phenyl]methanesulfinate has a molecular weight of 359.81 g/mol, XLogP of 3.14, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[5-(4-chlorophenyl)-6-oxo-1H-pyridazin-4-yl]phenyl]methanesulfinate is sourced from PubChem (CID 174375147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).