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

C17H12ClFN2O3S — CID 162670021

IUPAC7-(2-chlorophenyl)-5-(4-fluorophenyl)-3,4-dihydrooxathiino[5,6-d]pyrazole 2,2-dioxide
SMILESO=S1(=O)CCc2c(-c3ccc(F)cc3)nn(-c3ccccc3Cl)c2O1
InChIInChI=1S/C17H12ClFN2O3S/c18-14-3-1-2-4-15(14)21-17-13(9-10-25(22,23)24-17)16(20-21)11-5-7-12(19)8-6-11/h1-8H,9-10H2
InChIKeyPNSPOGPXYRQPOQ-UHFFFAOYSA-N
MW378.81 g/mol
LogP3.60
Rot. Bonds2

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

7-(2-chlorophenyl)-5-(4-fluorophenyl)-3,4-dihydrooxathiino[5,6-d]pyrazole 2,2-dioxide (PubChem CID 162670021) has the molecular formula C17H12ClFN2O3S and a molecular weight of 378.81 g/mol. Its IUPAC name is 7-(2-chlorophenyl)-5-(4-fluorophenyl)-3,4-dihydrooxathiino[5,6-d]pyrazole 2,2-dioxide.

Molecular Properties

Compound Name7-(2-chlorophenyl)-5-(4-fluorophenyl)-3,4-dihydrooxathiino[5,6-d]pyrazole 2,2-dioxide
PubChem CID162670021
Molecular FormulaC17H12ClFN2O3S
Molecular Weight378.81 g/mol
Exact Mass378.02
IUPAC Name7-(2-chlorophenyl)-5-(4-fluorophenyl)-3,4-dihydrooxathiino[5,6-d]pyrazole 2,2-dioxide
SMILESO=S1(=O)CCc2c(-c3ccc(F)cc3)nn(-c3ccccc3Cl)c2O1
InChIInChI=1S/C17H12ClFN2O3S/c18-14-3-1-2-4-15(14)21-17-13(9-10-25(22,23)24-17)16(20-21)11-5-7-12(19)8-6-11/h1-8H,9-10H2
InChIKeyPNSPOGPXYRQPOQ-UHFFFAOYSA-N
XLogP3.60
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.81
LogP ≤ 53.60
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-(4-fluorophenyl)-3,4-dihydrooxathiino[5,6-d]pyrazole 2,2-dioxide?
The IUPAC name of 7-(2-chlorophenyl)-5-(4-fluorophenyl)-3,4-dihydrooxathiino[5,6-d]pyrazole 2,2-dioxide (CID 162670021) is 7-(2-chlorophenyl)-5-(4-fluorophenyl)-3,4-dihydrooxathiino[5,6-d]pyrazole 2,2-dioxide.
What is the SMILES notation for 7-(2-chlorophenyl)-5-(4-fluorophenyl)-3,4-dihydrooxathiino[5,6-d]pyrazole 2,2-dioxide?
The canonical SMILES for 7-(2-chlorophenyl)-5-(4-fluorophenyl)-3,4-dihydrooxathiino[5,6-d]pyrazole 2,2-dioxide is O=S1(=O)CCc2c(-c3ccc(F)cc3)nn(-c3ccccc3Cl)c2O1.
What is the InChIKey of 7-(2-chlorophenyl)-5-(4-fluorophenyl)-3,4-dihydrooxathiino[5,6-d]pyrazole 2,2-dioxide?
The InChIKey is PNSPOGPXYRQPOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12ClFN2O3S/c18-14-3-1-2-4-15(14)21-17-13(9-10-25(22,23)24-17)16(20-21)11-5-7-12(19)8-6-11/h1-8H,9-10H2.
What are the key properties of 7-(2-chlorophenyl)-5-(4-fluorophenyl)-3,4-dihydrooxathiino[5,6-d]pyrazole 2,2-dioxide?
7-(2-chlorophenyl)-5-(4-fluorophenyl)-3,4-dihydrooxathiino[5,6-d]pyrazole 2,2-dioxide has a molecular weight of 378.81 g/mol, XLogP of 3.60, 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-(4-fluorophenyl)-3,4-dihydrooxathiino[5,6-d]pyrazole 2,2-dioxide is sourced from PubChem (CID 162670021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).