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

C17H13ClN2O3S — CID 162675551

IUPAC7-(2-chlorophenyl)-5-phenyl-3,4-dihydrooxathiino[5,6-d]pyrazole 2,2-dioxide
SMILESO=S1(=O)CCc2c(-c3ccccc3)nn(-c3ccccc3Cl)c2O1
InChIInChI=1S/C17H13ClN2O3S/c18-14-8-4-5-9-15(14)20-17-13(10-11-24(21,22)23-17)16(19-20)12-6-2-1-3-7-12/h1-9H,10-11H2
InChIKeyMNGDYFQEYGSSRJ-UHFFFAOYSA-N
MW360.82 g/mol
LogP3.46
Rot. Bonds2

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

7-(2-chlorophenyl)-5-phenyl-3,4-dihydrooxathiino[5,6-d]pyrazole 2,2-dioxide (PubChem CID 162675551) has the molecular formula C17H13ClN2O3S and a molecular weight of 360.82 g/mol. Its IUPAC name is 7-(2-chlorophenyl)-5-phenyl-3,4-dihydrooxathiino[5,6-d]pyrazole 2,2-dioxide.

Molecular Properties

Compound Name7-(2-chlorophenyl)-5-phenyl-3,4-dihydrooxathiino[5,6-d]pyrazole 2,2-dioxide
PubChem CID162675551
Molecular FormulaC17H13ClN2O3S
Molecular Weight360.82 g/mol
Exact Mass360.03
IUPAC Name7-(2-chlorophenyl)-5-phenyl-3,4-dihydrooxathiino[5,6-d]pyrazole 2,2-dioxide
SMILESO=S1(=O)CCc2c(-c3ccccc3)nn(-c3ccccc3Cl)c2O1
InChIInChI=1S/C17H13ClN2O3S/c18-14-8-4-5-9-15(14)20-17-13(10-11-24(21,22)23-17)16(19-20)12-6-2-1-3-7-12/h1-9H,10-11H2
InChIKeyMNGDYFQEYGSSRJ-UHFFFAOYSA-N
XLogP3.46
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.82
LogP ≤ 53.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-(2-chlorophenyl)-5-phenyl-3,4-dihydrooxathiino[5,6-d]pyrazole 2,2-dioxide?
The IUPAC name of 7-(2-chlorophenyl)-5-phenyl-3,4-dihydrooxathiino[5,6-d]pyrazole 2,2-dioxide (CID 162675551) is 7-(2-chlorophenyl)-5-phenyl-3,4-dihydrooxathiino[5,6-d]pyrazole 2,2-dioxide.
What is the SMILES notation for 7-(2-chlorophenyl)-5-phenyl-3,4-dihydrooxathiino[5,6-d]pyrazole 2,2-dioxide?
The canonical SMILES for 7-(2-chlorophenyl)-5-phenyl-3,4-dihydrooxathiino[5,6-d]pyrazole 2,2-dioxide is O=S1(=O)CCc2c(-c3ccccc3)nn(-c3ccccc3Cl)c2O1.
What is the InChIKey of 7-(2-chlorophenyl)-5-phenyl-3,4-dihydrooxathiino[5,6-d]pyrazole 2,2-dioxide?
The InChIKey is MNGDYFQEYGSSRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13ClN2O3S/c18-14-8-4-5-9-15(14)20-17-13(10-11-24(21,22)23-17)16(19-20)12-6-2-1-3-7-12/h1-9H,10-11H2.
What are the key properties of 7-(2-chlorophenyl)-5-phenyl-3,4-dihydrooxathiino[5,6-d]pyrazole 2,2-dioxide?
7-(2-chlorophenyl)-5-phenyl-3,4-dihydrooxathiino[5,6-d]pyrazole 2,2-dioxide has a molecular weight of 360.82 g/mol, XLogP of 3.46, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(2-chlorophenyl)-5-phenyl-3,4-dihydrooxathiino[5,6-d]pyrazole 2,2-dioxide is sourced from PubChem (CID 162675551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).