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

C14H13ClN2O3S — CID 162660361

IUPAC7-(3-chlorophenyl)-5-cyclopropyl-3,4-dihydrooxathiino[6,5-c]pyrazole 2,2-dioxide
SMILESO=S1(=O)CCc2c(C3CC3)nn(-c3cccc(Cl)c3)c2O1
InChIInChI=1S/C14H13ClN2O3S/c15-10-2-1-3-11(8-10)17-14-12(6-7-21(18,19)20-14)13(16-17)9-4-5-9/h1-3,8-9H,4-7H2
InChIKeySTLYXQDWVKOWNJ-UHFFFAOYSA-N
MW324.79 g/mol
LogP2.67
Rot. Bonds2

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

7-(3-chlorophenyl)-5-cyclopropyl-3,4-dihydrooxathiino[6,5-c]pyrazole 2,2-dioxide (PubChem CID 162660361) has the molecular formula C14H13ClN2O3S and a molecular weight of 324.79 g/mol. Its IUPAC name is 7-(3-chlorophenyl)-5-cyclopropyl-3,4-dihydrooxathiino[6,5-c]pyrazole 2,2-dioxide.

Molecular Properties

Compound Name7-(3-chlorophenyl)-5-cyclopropyl-3,4-dihydrooxathiino[6,5-c]pyrazole 2,2-dioxide
PubChem CID162660361
Molecular FormulaC14H13ClN2O3S
Molecular Weight324.79 g/mol
Exact Mass324.03
IUPAC Name7-(3-chlorophenyl)-5-cyclopropyl-3,4-dihydrooxathiino[6,5-c]pyrazole 2,2-dioxide
SMILESO=S1(=O)CCc2c(C3CC3)nn(-c3cccc(Cl)c3)c2O1
InChIInChI=1S/C14H13ClN2O3S/c15-10-2-1-3-11(8-10)17-14-12(6-7-21(18,19)20-14)13(16-17)9-4-5-9/h1-3,8-9H,4-7H2
InChIKeySTLYXQDWVKOWNJ-UHFFFAOYSA-N
XLogP2.67
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.79
LogP ≤ 52.67
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-(3-chlorophenyl)-5-cyclopropyl-3,4-dihydrooxathiino[6,5-c]pyrazole 2,2-dioxide?
The IUPAC name of 7-(3-chlorophenyl)-5-cyclopropyl-3,4-dihydrooxathiino[6,5-c]pyrazole 2,2-dioxide (CID 162660361) is 7-(3-chlorophenyl)-5-cyclopropyl-3,4-dihydrooxathiino[6,5-c]pyrazole 2,2-dioxide.
What is the SMILES notation for 7-(3-chlorophenyl)-5-cyclopropyl-3,4-dihydrooxathiino[6,5-c]pyrazole 2,2-dioxide?
The canonical SMILES for 7-(3-chlorophenyl)-5-cyclopropyl-3,4-dihydrooxathiino[6,5-c]pyrazole 2,2-dioxide is O=S1(=O)CCc2c(C3CC3)nn(-c3cccc(Cl)c3)c2O1.
What is the InChIKey of 7-(3-chlorophenyl)-5-cyclopropyl-3,4-dihydrooxathiino[6,5-c]pyrazole 2,2-dioxide?
The InChIKey is STLYXQDWVKOWNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13ClN2O3S/c15-10-2-1-3-11(8-10)17-14-12(6-7-21(18,19)20-14)13(16-17)9-4-5-9/h1-3,8-9H,4-7H2.
What are the key properties of 7-(3-chlorophenyl)-5-cyclopropyl-3,4-dihydrooxathiino[6,5-c]pyrazole 2,2-dioxide?
7-(3-chlorophenyl)-5-cyclopropyl-3,4-dihydrooxathiino[6,5-c]pyrazole 2,2-dioxide has a molecular weight of 324.79 g/mol, XLogP of 2.67, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(3-chlorophenyl)-5-cyclopropyl-3,4-dihydrooxathiino[6,5-c]pyrazole 2,2-dioxide is sourced from PubChem (CID 162660361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).