[4-[1-(3-chlorophenyl)-6-oxo-5-phenylmethoxypyridazin-4-yl]phenyl]methanesulfinate

C24H18ClN2O4S- — CID 174412004

IUPAC[4-[1-(3-chlorophenyl)-6-oxo-5-phenylmethoxypyridazin-4-yl]phenyl]methanesulfinate
SMILESO=c1c(OCc2ccccc2)c(-c2ccc(CS(=O)[O-])cc2)cnn1-c1cccc(Cl)c1
InChIInChI=1S/C24H19ClN2O4S/c25-20-7-4-8-21(13-20)27-24(28)23(31-15-17-5-2-1-3-6-17)22(14-26-27)19-11-9-18(10-12-19)16-32(29)30/h1-14H,15-16H2,(H,29,30)/p-1
InChIKeyRZGVQNYOZGRENU-UHFFFAOYSA-M
MW465.94 g/mol
LogP4.51
Rot. Bonds7

About [4-[1-(3-chlorophenyl)-6-oxo-5-phenylmethoxypyridazin-4-yl]phenyl]methanesulfinate

[4-[1-(3-chlorophenyl)-6-oxo-5-phenylmethoxypyridazin-4-yl]phenyl]methanesulfinate (PubChem CID 174412004) has the molecular formula C24H18ClN2O4S- and a molecular weight of 465.94 g/mol. Its IUPAC name is [4-[1-(3-chlorophenyl)-6-oxo-5-phenylmethoxypyridazin-4-yl]phenyl]methanesulfinate.

Molecular Properties

Compound Name[4-[1-(3-chlorophenyl)-6-oxo-5-phenylmethoxypyridazin-4-yl]phenyl]methanesulfinate
PubChem CID174412004
Molecular FormulaC24H18ClN2O4S-
Molecular Weight465.94 g/mol
Exact Mass465.07
IUPAC Name[4-[1-(3-chlorophenyl)-6-oxo-5-phenylmethoxypyridazin-4-yl]phenyl]methanesulfinate
SMILESO=c1c(OCc2ccccc2)c(-c2ccc(CS(=O)[O-])cc2)cnn1-c1cccc(Cl)c1
InChIInChI=1S/C24H19ClN2O4S/c25-20-7-4-8-21(13-20)27-24(28)23(31-15-17-5-2-1-3-6-17)22(14-26-27)19-11-9-18(10-12-19)16-32(29)30/h1-14H,15-16H2,(H,29,30)/p-1
InChIKeyRZGVQNYOZGRENU-UHFFFAOYSA-M
XLogP4.51
TPSA84.25 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.94
LogP ≤ 54.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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-[1-(3-chlorophenyl)-6-oxo-5-phenylmethoxypyridazin-4-yl]phenyl]methanesulfinate?
The IUPAC name of [4-[1-(3-chlorophenyl)-6-oxo-5-phenylmethoxypyridazin-4-yl]phenyl]methanesulfinate (CID 174412004) is [4-[1-(3-chlorophenyl)-6-oxo-5-phenylmethoxypyridazin-4-yl]phenyl]methanesulfinate.
What is the SMILES notation for [4-[1-(3-chlorophenyl)-6-oxo-5-phenylmethoxypyridazin-4-yl]phenyl]methanesulfinate?
The canonical SMILES for [4-[1-(3-chlorophenyl)-6-oxo-5-phenylmethoxypyridazin-4-yl]phenyl]methanesulfinate is O=c1c(OCc2ccccc2)c(-c2ccc(CS(=O)[O-])cc2)cnn1-c1cccc(Cl)c1.
What is the InChIKey of [4-[1-(3-chlorophenyl)-6-oxo-5-phenylmethoxypyridazin-4-yl]phenyl]methanesulfinate?
The InChIKey is RZGVQNYOZGRENU-UHFFFAOYSA-M. The full InChI is InChI=1S/C24H19ClN2O4S/c25-20-7-4-8-21(13-20)27-24(28)23(31-15-17-5-2-1-3-6-17)22(14-26-27)19-11-9-18(10-12-19)16-32(29)30/h1-14H,15-16H2,(H,29,30)/p-1.
What are the key properties of [4-[1-(3-chlorophenyl)-6-oxo-5-phenylmethoxypyridazin-4-yl]phenyl]methanesulfinate?
[4-[1-(3-chlorophenyl)-6-oxo-5-phenylmethoxypyridazin-4-yl]phenyl]methanesulfinate has a molecular weight of 465.94 g/mol, XLogP of 4.51, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[1-(3-chlorophenyl)-6-oxo-5-phenylmethoxypyridazin-4-yl]phenyl]methanesulfinate is sourced from PubChem (CID 174412004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).