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

C18H15ClN2O4S — CID 162652850

IUPAC7-(4-chlorophenyl)-5-(4-methoxyphenyl)-3,4-dihydrooxathiino[5,6-d]pyrazole 2,2-dioxide
SMILESCOc1ccc(-c2nn(-c3ccc(Cl)cc3)c3c2CCS(=O)(=O)O3)cc1
InChIInChI=1S/C18H15ClN2O4S/c1-24-15-8-2-12(3-9-15)17-16-10-11-26(22,23)25-18(16)21(20-17)14-6-4-13(19)5-7-14/h2-9H,10-11H2,1H3
InChIKeyDMOATKAKQABMEU-UHFFFAOYSA-N
MW390.85 g/mol
LogP3.47
Rot. Bonds3

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

7-(4-chlorophenyl)-5-(4-methoxyphenyl)-3,4-dihydrooxathiino[5,6-d]pyrazole 2,2-dioxide (PubChem CID 162652850) has the molecular formula C18H15ClN2O4S and a molecular weight of 390.85 g/mol. Its IUPAC name is 7-(4-chlorophenyl)-5-(4-methoxyphenyl)-3,4-dihydrooxathiino[5,6-d]pyrazole 2,2-dioxide.

Molecular Properties

Compound Name7-(4-chlorophenyl)-5-(4-methoxyphenyl)-3,4-dihydrooxathiino[5,6-d]pyrazole 2,2-dioxide
PubChem CID162652850
Molecular FormulaC18H15ClN2O4S
Molecular Weight390.85 g/mol
Exact Mass390.04
IUPAC Name7-(4-chlorophenyl)-5-(4-methoxyphenyl)-3,4-dihydrooxathiino[5,6-d]pyrazole 2,2-dioxide
SMILESCOc1ccc(-c2nn(-c3ccc(Cl)cc3)c3c2CCS(=O)(=O)O3)cc1
InChIInChI=1S/C18H15ClN2O4S/c1-24-15-8-2-12(3-9-15)17-16-10-11-26(22,23)25-18(16)21(20-17)14-6-4-13(19)5-7-14/h2-9H,10-11H2,1H3
InChIKeyDMOATKAKQABMEU-UHFFFAOYSA-N
XLogP3.47
TPSA70.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.85
LogP ≤ 53.47
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)-5-(4-methoxyphenyl)-3,4-dihydrooxathiino[5,6-d]pyrazole 2,2-dioxide?
The IUPAC name of 7-(4-chlorophenyl)-5-(4-methoxyphenyl)-3,4-dihydrooxathiino[5,6-d]pyrazole 2,2-dioxide (CID 162652850) is 7-(4-chlorophenyl)-5-(4-methoxyphenyl)-3,4-dihydrooxathiino[5,6-d]pyrazole 2,2-dioxide.
What is the SMILES notation for 7-(4-chlorophenyl)-5-(4-methoxyphenyl)-3,4-dihydrooxathiino[5,6-d]pyrazole 2,2-dioxide?
The canonical SMILES for 7-(4-chlorophenyl)-5-(4-methoxyphenyl)-3,4-dihydrooxathiino[5,6-d]pyrazole 2,2-dioxide is COc1ccc(-c2nn(-c3ccc(Cl)cc3)c3c2CCS(=O)(=O)O3)cc1.
What is the InChIKey of 7-(4-chlorophenyl)-5-(4-methoxyphenyl)-3,4-dihydrooxathiino[5,6-d]pyrazole 2,2-dioxide?
The InChIKey is DMOATKAKQABMEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15ClN2O4S/c1-24-15-8-2-12(3-9-15)17-16-10-11-26(22,23)25-18(16)21(20-17)14-6-4-13(19)5-7-14/h2-9H,10-11H2,1H3.
What are the key properties of 7-(4-chlorophenyl)-5-(4-methoxyphenyl)-3,4-dihydrooxathiino[5,6-d]pyrazole 2,2-dioxide?
7-(4-chlorophenyl)-5-(4-methoxyphenyl)-3,4-dihydrooxathiino[5,6-d]pyrazole 2,2-dioxide has a molecular weight of 390.85 g/mol, XLogP of 3.47, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(4-chlorophenyl)-5-(4-methoxyphenyl)-3,4-dihydrooxathiino[5,6-d]pyrazole 2,2-dioxide is sourced from PubChem (CID 162652850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).