[4-[1-(3-chlorophenyl)-5-cyclohexyloxy-6-oxopyridazin-4-yl]phenyl]methanesulfinate

C23H22ClN2O4S- — CID 174387955

IUPAC[4-[1-(3-chlorophenyl)-5-cyclohexyloxy-6-oxopyridazin-4-yl]phenyl]methanesulfinate
SMILESO=c1c(OC2CCCCC2)c(-c2ccc(CS(=O)[O-])cc2)cnn1-c1cccc(Cl)c1
InChIInChI=1S/C23H23ClN2O4S/c24-18-5-4-6-19(13-18)26-23(27)22(30-20-7-2-1-3-8-20)21(14-25-26)17-11-9-16(10-12-17)15-31(28)29/h4-6,9-14,20H,1-3,7-8,15H2,(H,28,29)/p-1
InChIKeyZWUQPUNUYUWTKD-UHFFFAOYSA-M
MW457.96 g/mol
LogP4.64
Rot. Bonds6

About [4-[1-(3-chlorophenyl)-5-cyclohexyloxy-6-oxopyridazin-4-yl]phenyl]methanesulfinate

[4-[1-(3-chlorophenyl)-5-cyclohexyloxy-6-oxopyridazin-4-yl]phenyl]methanesulfinate (PubChem CID 174387955) has the molecular formula C23H22ClN2O4S- and a molecular weight of 457.96 g/mol. Its IUPAC name is [4-[1-(3-chlorophenyl)-5-cyclohexyloxy-6-oxopyridazin-4-yl]phenyl]methanesulfinate.

Molecular Properties

Compound Name[4-[1-(3-chlorophenyl)-5-cyclohexyloxy-6-oxopyridazin-4-yl]phenyl]methanesulfinate
PubChem CID174387955
Molecular FormulaC23H22ClN2O4S-
Molecular Weight457.96 g/mol
Exact Mass457.10
IUPAC Name[4-[1-(3-chlorophenyl)-5-cyclohexyloxy-6-oxopyridazin-4-yl]phenyl]methanesulfinate
SMILESO=c1c(OC2CCCCC2)c(-c2ccc(CS(=O)[O-])cc2)cnn1-c1cccc(Cl)c1
InChIInChI=1S/C23H23ClN2O4S/c24-18-5-4-6-19(13-18)26-23(27)22(30-20-7-2-1-3-8-20)21(14-25-26)17-11-9-16(10-12-17)15-31(28)29/h4-6,9-14,20H,1-3,7-8,15H2,(H,28,29)/p-1
InChIKeyZWUQPUNUYUWTKD-UHFFFAOYSA-M
XLogP4.64
TPSA84.25 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.96
LogP ≤ 54.64
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)-5-cyclohexyloxy-6-oxopyridazin-4-yl]phenyl]methanesulfinate?
The IUPAC name of [4-[1-(3-chlorophenyl)-5-cyclohexyloxy-6-oxopyridazin-4-yl]phenyl]methanesulfinate (CID 174387955) is [4-[1-(3-chlorophenyl)-5-cyclohexyloxy-6-oxopyridazin-4-yl]phenyl]methanesulfinate.
What is the SMILES notation for [4-[1-(3-chlorophenyl)-5-cyclohexyloxy-6-oxopyridazin-4-yl]phenyl]methanesulfinate?
The canonical SMILES for [4-[1-(3-chlorophenyl)-5-cyclohexyloxy-6-oxopyridazin-4-yl]phenyl]methanesulfinate is O=c1c(OC2CCCCC2)c(-c2ccc(CS(=O)[O-])cc2)cnn1-c1cccc(Cl)c1.
What is the InChIKey of [4-[1-(3-chlorophenyl)-5-cyclohexyloxy-6-oxopyridazin-4-yl]phenyl]methanesulfinate?
The InChIKey is ZWUQPUNUYUWTKD-UHFFFAOYSA-M. The full InChI is InChI=1S/C23H23ClN2O4S/c24-18-5-4-6-19(13-18)26-23(27)22(30-20-7-2-1-3-8-20)21(14-25-26)17-11-9-16(10-12-17)15-31(28)29/h4-6,9-14,20H,1-3,7-8,15H2,(H,28,29)/p-1.
What are the key properties of [4-[1-(3-chlorophenyl)-5-cyclohexyloxy-6-oxopyridazin-4-yl]phenyl]methanesulfinate?
[4-[1-(3-chlorophenyl)-5-cyclohexyloxy-6-oxopyridazin-4-yl]phenyl]methanesulfinate has a molecular weight of 457.96 g/mol, XLogP of 4.64, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[1-(3-chlorophenyl)-5-cyclohexyloxy-6-oxopyridazin-4-yl]phenyl]methanesulfinate is sourced from PubChem (CID 174387955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).