[4-[1-cyclopentyl-5-(4-fluorophenyl)-6-oxopyridazin-4-yl]phenyl]methanesulfinate

C22H20FN2O3S- — CID 174435211

IUPAC[4-[1-cyclopentyl-5-(4-fluorophenyl)-6-oxopyridazin-4-yl]phenyl]methanesulfinate
SMILESO=c1c(-c2ccc(F)cc2)c(-c2ccc(CS(=O)[O-])cc2)cnn1C1CCCC1
InChIInChI=1S/C22H21FN2O3S/c23-18-11-9-17(10-12-18)21-20(16-7-5-15(6-8-16)14-29(27)28)13-24-25(22(21)26)19-3-1-2-4-19/h5-13,19H,1-4,14H2,(H,27,28)/p-1
InChIKeySAKYSIVUGGKKDN-UHFFFAOYSA-M
MW411.48 g/mol
LogP4.21
Rot. Bonds5

About [4-[1-cyclopentyl-5-(4-fluorophenyl)-6-oxopyridazin-4-yl]phenyl]methanesulfinate

[4-[1-cyclopentyl-5-(4-fluorophenyl)-6-oxopyridazin-4-yl]phenyl]methanesulfinate (PubChem CID 174435211) has the molecular formula C22H20FN2O3S- and a molecular weight of 411.48 g/mol. Its IUPAC name is [4-[1-cyclopentyl-5-(4-fluorophenyl)-6-oxopyridazin-4-yl]phenyl]methanesulfinate.

Molecular Properties

Compound Name[4-[1-cyclopentyl-5-(4-fluorophenyl)-6-oxopyridazin-4-yl]phenyl]methanesulfinate
PubChem CID174435211
Molecular FormulaC22H20FN2O3S-
Molecular Weight411.48 g/mol
Exact Mass411.12
IUPAC Name[4-[1-cyclopentyl-5-(4-fluorophenyl)-6-oxopyridazin-4-yl]phenyl]methanesulfinate
SMILESO=c1c(-c2ccc(F)cc2)c(-c2ccc(CS(=O)[O-])cc2)cnn1C1CCCC1
InChIInChI=1S/C22H21FN2O3S/c23-18-11-9-17(10-12-18)21-20(16-7-5-15(6-8-16)14-29(27)28)13-24-25(22(21)26)19-3-1-2-4-19/h5-13,19H,1-4,14H2,(H,27,28)/p-1
InChIKeySAKYSIVUGGKKDN-UHFFFAOYSA-M
XLogP4.21
TPSA75.02 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.48
LogP ≤ 54.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-cyclopentyl-5-(4-fluorophenyl)-6-oxopyridazin-4-yl]phenyl]methanesulfinate?
The IUPAC name of [4-[1-cyclopentyl-5-(4-fluorophenyl)-6-oxopyridazin-4-yl]phenyl]methanesulfinate (CID 174435211) is [4-[1-cyclopentyl-5-(4-fluorophenyl)-6-oxopyridazin-4-yl]phenyl]methanesulfinate.
What is the SMILES notation for [4-[1-cyclopentyl-5-(4-fluorophenyl)-6-oxopyridazin-4-yl]phenyl]methanesulfinate?
The canonical SMILES for [4-[1-cyclopentyl-5-(4-fluorophenyl)-6-oxopyridazin-4-yl]phenyl]methanesulfinate is O=c1c(-c2ccc(F)cc2)c(-c2ccc(CS(=O)[O-])cc2)cnn1C1CCCC1.
What is the InChIKey of [4-[1-cyclopentyl-5-(4-fluorophenyl)-6-oxopyridazin-4-yl]phenyl]methanesulfinate?
The InChIKey is SAKYSIVUGGKKDN-UHFFFAOYSA-M. The full InChI is InChI=1S/C22H21FN2O3S/c23-18-11-9-17(10-12-18)21-20(16-7-5-15(6-8-16)14-29(27)28)13-24-25(22(21)26)19-3-1-2-4-19/h5-13,19H,1-4,14H2,(H,27,28)/p-1.
What are the key properties of [4-[1-cyclopentyl-5-(4-fluorophenyl)-6-oxopyridazin-4-yl]phenyl]methanesulfinate?
[4-[1-cyclopentyl-5-(4-fluorophenyl)-6-oxopyridazin-4-yl]phenyl]methanesulfinate has a molecular weight of 411.48 g/mol, XLogP of 4.21, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[1-cyclopentyl-5-(4-fluorophenyl)-6-oxopyridazin-4-yl]phenyl]methanesulfinate is sourced from PubChem (CID 174435211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).