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

C18H15FN2O4S — CID 154722374

IUPAC7-(2-fluorophenyl)-5-(4-methoxyphenyl)-3,4-dihydrooxathiino[5,6-d]pyrazole 2,2-dioxide
SMILESCOc1ccc(-c2nn(-c3ccccc3F)c3c2CCS(=O)(=O)O3)cc1
InChIInChI=1S/C18H15FN2O4S/c1-24-13-8-6-12(7-9-13)17-14-10-11-26(22,23)25-18(14)21(20-17)16-5-3-2-4-15(16)19/h2-9H,10-11H2,1H3
InChIKeyORBAWCWPKRGFKA-UHFFFAOYSA-N
MW374.39 g/mol
LogP2.95
Rot. Bonds3

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

7-(2-fluorophenyl)-5-(4-methoxyphenyl)-3,4-dihydrooxathiino[5,6-d]pyrazole 2,2-dioxide (PubChem CID 154722374) has the molecular formula C18H15FN2O4S and a molecular weight of 374.39 g/mol. Its IUPAC name is 7-(2-fluorophenyl)-5-(4-methoxyphenyl)-3,4-dihydrooxathiino[5,6-d]pyrazole 2,2-dioxide.

Molecular Properties

Compound Name7-(2-fluorophenyl)-5-(4-methoxyphenyl)-3,4-dihydrooxathiino[5,6-d]pyrazole 2,2-dioxide
PubChem CID154722374
Molecular FormulaC18H15FN2O4S
Molecular Weight374.39 g/mol
Exact Mass374.07
IUPAC Name7-(2-fluorophenyl)-5-(4-methoxyphenyl)-3,4-dihydrooxathiino[5,6-d]pyrazole 2,2-dioxide
SMILESCOc1ccc(-c2nn(-c3ccccc3F)c3c2CCS(=O)(=O)O3)cc1
InChIInChI=1S/C18H15FN2O4S/c1-24-13-8-6-12(7-9-13)17-14-10-11-26(22,23)25-18(14)21(20-17)16-5-3-2-4-15(16)19/h2-9H,10-11H2,1H3
InChIKeyORBAWCWPKRGFKA-UHFFFAOYSA-N
XLogP2.95
TPSA70.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.39
LogP ≤ 52.95
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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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 7-(2-fluorophenyl)-5-(4-methoxyphenyl)-3,4-dihydrooxathiino[5,6-d]pyrazole 2,2-dioxide?
The IUPAC name of 7-(2-fluorophenyl)-5-(4-methoxyphenyl)-3,4-dihydrooxathiino[5,6-d]pyrazole 2,2-dioxide (CID 154722374) is 7-(2-fluorophenyl)-5-(4-methoxyphenyl)-3,4-dihydrooxathiino[5,6-d]pyrazole 2,2-dioxide.
What is the SMILES notation for 7-(2-fluorophenyl)-5-(4-methoxyphenyl)-3,4-dihydrooxathiino[5,6-d]pyrazole 2,2-dioxide?
The canonical SMILES for 7-(2-fluorophenyl)-5-(4-methoxyphenyl)-3,4-dihydrooxathiino[5,6-d]pyrazole 2,2-dioxide is COc1ccc(-c2nn(-c3ccccc3F)c3c2CCS(=O)(=O)O3)cc1.
What is the InChIKey of 7-(2-fluorophenyl)-5-(4-methoxyphenyl)-3,4-dihydrooxathiino[5,6-d]pyrazole 2,2-dioxide?
The InChIKey is ORBAWCWPKRGFKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15FN2O4S/c1-24-13-8-6-12(7-9-13)17-14-10-11-26(22,23)25-18(14)21(20-17)16-5-3-2-4-15(16)19/h2-9H,10-11H2,1H3.
What are the key properties of 7-(2-fluorophenyl)-5-(4-methoxyphenyl)-3,4-dihydrooxathiino[5,6-d]pyrazole 2,2-dioxide?
7-(2-fluorophenyl)-5-(4-methoxyphenyl)-3,4-dihydrooxathiino[5,6-d]pyrazole 2,2-dioxide has a molecular weight of 374.39 g/mol, XLogP of 2.95, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(2-fluorophenyl)-5-(4-methoxyphenyl)-3,4-dihydrooxathiino[5,6-d]pyrazole 2,2-dioxide is sourced from PubChem (CID 154722374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).