7-(4-chlorophenyl)-4-(4-fluorophenyl)-5-(4-methoxyphenyl)-3,4-dihydrooxathiino[5,6-d]pyrazole 2,2-dioxide

C24H18ClFN2O4S — CID 155565067

IUPAC7-(4-chlorophenyl)-4-(4-fluorophenyl)-5-(4-methoxyphenyl)-3,4-dihydrooxathiino[5,6-d]pyrazole 2,2-dioxide
SMILESCOc1ccc(-c2nn(-c3ccc(Cl)cc3)c3c2C(c2ccc(F)cc2)CS(=O)(=O)O3)cc1
InChIInChI=1S/C24H18ClFN2O4S/c1-31-20-12-4-16(5-13-20)23-22-21(15-2-8-18(26)9-3-15)14-33(29,30)32-24(22)28(27-23)19-10-6-17(25)7-11-19/h2-13,21H,14H2,1H3
InChIKeyJHOQNAQXLHGSMA-UHFFFAOYSA-N
MW484.94 g/mol
LogP5.19
Rot. Bonds4

About 7-(4-chlorophenyl)-4-(4-fluorophenyl)-5-(4-methoxyphenyl)-3,4-dihydrooxathiino[5,6-d]pyrazole 2,2-dioxide

7-(4-chlorophenyl)-4-(4-fluorophenyl)-5-(4-methoxyphenyl)-3,4-dihydrooxathiino[5,6-d]pyrazole 2,2-dioxide (PubChem CID 155565067) has the molecular formula C24H18ClFN2O4S and a molecular weight of 484.94 g/mol. Its IUPAC name is 7-(4-chlorophenyl)-4-(4-fluorophenyl)-5-(4-methoxyphenyl)-3,4-dihydrooxathiino[5,6-d]pyrazole 2,2-dioxide.

Molecular Properties

Compound Name7-(4-chlorophenyl)-4-(4-fluorophenyl)-5-(4-methoxyphenyl)-3,4-dihydrooxathiino[5,6-d]pyrazole 2,2-dioxide
PubChem CID155565067
Molecular FormulaC24H18ClFN2O4S
Molecular Weight484.94 g/mol
Exact Mass484.07
IUPAC Name7-(4-chlorophenyl)-4-(4-fluorophenyl)-5-(4-methoxyphenyl)-3,4-dihydrooxathiino[5,6-d]pyrazole 2,2-dioxide
SMILESCOc1ccc(-c2nn(-c3ccc(Cl)cc3)c3c2C(c2ccc(F)cc2)CS(=O)(=O)O3)cc1
InChIInChI=1S/C24H18ClFN2O4S/c1-31-20-12-4-16(5-13-20)23-22-21(15-2-8-18(26)9-3-15)14-33(29,30)32-24(22)28(27-23)19-10-6-17(25)7-11-19/h2-13,21H,14H2,1H3
InChIKeyJHOQNAQXLHGSMA-UHFFFAOYSA-N
XLogP5.19
TPSA70.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.94
LogP ≤ 55.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-(4-chlorophenyl)-4-(4-fluorophenyl)-5-(4-methoxyphenyl)-3,4-dihydrooxathiino[5,6-d]pyrazole 2,2-dioxide?
The IUPAC name of 7-(4-chlorophenyl)-4-(4-fluorophenyl)-5-(4-methoxyphenyl)-3,4-dihydrooxathiino[5,6-d]pyrazole 2,2-dioxide (CID 155565067) is 7-(4-chlorophenyl)-4-(4-fluorophenyl)-5-(4-methoxyphenyl)-3,4-dihydrooxathiino[5,6-d]pyrazole 2,2-dioxide.
What is the SMILES notation for 7-(4-chlorophenyl)-4-(4-fluorophenyl)-5-(4-methoxyphenyl)-3,4-dihydrooxathiino[5,6-d]pyrazole 2,2-dioxide?
The canonical SMILES for 7-(4-chlorophenyl)-4-(4-fluorophenyl)-5-(4-methoxyphenyl)-3,4-dihydrooxathiino[5,6-d]pyrazole 2,2-dioxide is COc1ccc(-c2nn(-c3ccc(Cl)cc3)c3c2C(c2ccc(F)cc2)CS(=O)(=O)O3)cc1.
What is the InChIKey of 7-(4-chlorophenyl)-4-(4-fluorophenyl)-5-(4-methoxyphenyl)-3,4-dihydrooxathiino[5,6-d]pyrazole 2,2-dioxide?
The InChIKey is JHOQNAQXLHGSMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18ClFN2O4S/c1-31-20-12-4-16(5-13-20)23-22-21(15-2-8-18(26)9-3-15)14-33(29,30)32-24(22)28(27-23)19-10-6-17(25)7-11-19/h2-13,21H,14H2,1H3.
What are the key properties of 7-(4-chlorophenyl)-4-(4-fluorophenyl)-5-(4-methoxyphenyl)-3,4-dihydrooxathiino[5,6-d]pyrazole 2,2-dioxide?
7-(4-chlorophenyl)-4-(4-fluorophenyl)-5-(4-methoxyphenyl)-3,4-dihydrooxathiino[5,6-d]pyrazole 2,2-dioxide has a molecular weight of 484.94 g/mol, XLogP of 5.19, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(4-chlorophenyl)-4-(4-fluorophenyl)-5-(4-methoxyphenyl)-3,4-dihydrooxathiino[5,6-d]pyrazole 2,2-dioxide is sourced from PubChem (CID 155565067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).