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

C25H21ClN2O5S — CID 155551819

IUPAC7-(4-chlorophenyl)-4-(3-methoxyphenyl)-5-(4-methoxyphenyl)-3,4-dihydrooxathiino[5,6-d]pyrazole 2,2-dioxide
SMILESCOc1ccc(-c2nn(-c3ccc(Cl)cc3)c3c2C(c2cccc(OC)c2)CS(=O)(=O)O3)cc1
InChIInChI=1S/C25H21ClN2O5S/c1-31-20-12-6-16(7-13-20)24-23-22(17-4-3-5-21(14-17)32-2)15-34(29,30)33-25(23)28(27-24)19-10-8-18(26)9-11-19/h3-14,22H,15H2,1-2H3
InChIKeyIEMASBLTQFEZGI-UHFFFAOYSA-N
MW496.97 g/mol
LogP5.06
Rot. Bonds5

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

7-(4-chlorophenyl)-4-(3-methoxyphenyl)-5-(4-methoxyphenyl)-3,4-dihydrooxathiino[5,6-d]pyrazole 2,2-dioxide (PubChem CID 155551819) has the molecular formula C25H21ClN2O5S and a molecular weight of 496.97 g/mol. Its IUPAC name is 7-(4-chlorophenyl)-4-(3-methoxyphenyl)-5-(4-methoxyphenyl)-3,4-dihydrooxathiino[5,6-d]pyrazole 2,2-dioxide.

Molecular Properties

Compound Name7-(4-chlorophenyl)-4-(3-methoxyphenyl)-5-(4-methoxyphenyl)-3,4-dihydrooxathiino[5,6-d]pyrazole 2,2-dioxide
PubChem CID155551819
Molecular FormulaC25H21ClN2O5S
Molecular Weight496.97 g/mol
Exact Mass496.09
IUPAC Name7-(4-chlorophenyl)-4-(3-methoxyphenyl)-5-(4-methoxyphenyl)-3,4-dihydrooxathiino[5,6-d]pyrazole 2,2-dioxide
SMILESCOc1ccc(-c2nn(-c3ccc(Cl)cc3)c3c2C(c2cccc(OC)c2)CS(=O)(=O)O3)cc1
InChIInChI=1S/C25H21ClN2O5S/c1-31-20-12-6-16(7-13-20)24-23-22(17-4-3-5-21(14-17)32-2)15-34(29,30)33-25(23)28(27-24)19-10-8-18(26)9-11-19/h3-14,22H,15H2,1-2H3
InChIKeyIEMASBLTQFEZGI-UHFFFAOYSA-N
XLogP5.06
TPSA79.65 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.97
LogP ≤ 55.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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-(3-methoxyphenyl)-5-(4-methoxyphenyl)-3,4-dihydrooxathiino[5,6-d]pyrazole 2,2-dioxide?
The IUPAC name of 7-(4-chlorophenyl)-4-(3-methoxyphenyl)-5-(4-methoxyphenyl)-3,4-dihydrooxathiino[5,6-d]pyrazole 2,2-dioxide (CID 155551819) is 7-(4-chlorophenyl)-4-(3-methoxyphenyl)-5-(4-methoxyphenyl)-3,4-dihydrooxathiino[5,6-d]pyrazole 2,2-dioxide.
What is the SMILES notation for 7-(4-chlorophenyl)-4-(3-methoxyphenyl)-5-(4-methoxyphenyl)-3,4-dihydrooxathiino[5,6-d]pyrazole 2,2-dioxide?
The canonical SMILES for 7-(4-chlorophenyl)-4-(3-methoxyphenyl)-5-(4-methoxyphenyl)-3,4-dihydrooxathiino[5,6-d]pyrazole 2,2-dioxide is COc1ccc(-c2nn(-c3ccc(Cl)cc3)c3c2C(c2cccc(OC)c2)CS(=O)(=O)O3)cc1.
What is the InChIKey of 7-(4-chlorophenyl)-4-(3-methoxyphenyl)-5-(4-methoxyphenyl)-3,4-dihydrooxathiino[5,6-d]pyrazole 2,2-dioxide?
The InChIKey is IEMASBLTQFEZGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21ClN2O5S/c1-31-20-12-6-16(7-13-20)24-23-22(17-4-3-5-21(14-17)32-2)15-34(29,30)33-25(23)28(27-24)19-10-8-18(26)9-11-19/h3-14,22H,15H2,1-2H3.
What are the key properties of 7-(4-chlorophenyl)-4-(3-methoxyphenyl)-5-(4-methoxyphenyl)-3,4-dihydrooxathiino[5,6-d]pyrazole 2,2-dioxide?
7-(4-chlorophenyl)-4-(3-methoxyphenyl)-5-(4-methoxyphenyl)-3,4-dihydrooxathiino[5,6-d]pyrazole 2,2-dioxide has a molecular weight of 496.97 g/mol, XLogP of 5.06, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(4-chlorophenyl)-4-(3-methoxyphenyl)-5-(4-methoxyphenyl)-3,4-dihydrooxathiino[5,6-d]pyrazole 2,2-dioxide is sourced from PubChem (CID 155551819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).