(E)-2-[1-(2,4-difluorophenyl)-7-[(3-fluorophenyl)methyl]-5,5-dioxo-6,7-dihydro-4H-thiopyrano[4,3-c]pyrazol-3-yl]ethenesulfonic acid

About (E)-2-[1-(2,4-difluorophenyl)-7-[(3-fluorophenyl)methyl]-5,5-dioxo-6,7-dihydro-4H-thiopyrano[4,3-c]pyrazol-3-yl]ethenesulfonic acid

(E)-2-[1-(2,4-difluorophenyl)-7-[(3-fluorophenyl)methyl]-5,5-dioxo-6,7-dihydro-4H-thiopyrano[4,3-c]pyrazol-3-yl]ethenesulfonic acid (PubChem CID 87717009) has the molecular formula C21H17F3N2O5S2 and a molecular weight of 498.50 g/mol. Its IUPAC name is (E)-2-[1-(2,4-difluorophenyl)-7-[(3-fluorophenyl)methyl]-5,5-dioxo-6,7-dihydro-4H-thiopyrano[4,3-c]pyrazol-3-yl]ethenesulfonic acid.

Molecular Properties

Compound Name	(E)-2-[1-(2,4-difluorophenyl)-7-[(3-fluorophenyl)methyl]-5,5-dioxo-6,7-dihydro-4H-thiopyrano[4,3-c]pyrazol-3-yl]ethenesulfonic acid
PubChem CID	87717009
Molecular Formula	C21H17F3N2O5S2
Molecular Weight	498.50 g/mol
Exact Mass	498.05
IUPAC Name	(E)-2-[1-(2,4-difluorophenyl)-7-[(3-fluorophenyl)methyl]-5,5-dioxo-6,7-dihydro-4H-thiopyrano[4,3-c]pyrazol-3-yl]ethenesulfonic acid
SMILES	O=S(=O)(O)/C=C/c1nn(-c2ccc(F)cc2F)c2c1CS(=O)(=O)CC2Cc1cccc(F)c1
InChI	InChI=1S/C21H17F3N2O5S2/c22-15-3-1-2-13(9-15)8-14-11-32(27,28)12-17-19(6-7-33(29,30)31)25-26(21(14)17)20-5-4-16(23)10-18(20)24/h1-7,9-10,14H,8,11-12H2,(H,29,30,31)/b7-6+
InChIKey	NYENUNUQAKHZLU-VOTSOKGWSA-N
XLogP	3.40
TPSA	106.33 Å²
H-Bond Donors	1
H-Bond Acceptors	6
Rotatable Bonds	5
Heavy Atoms	33
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	498.50
LogP ≤ 5	3.40
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of (E)-2-[1-(2,4-difluorophenyl)-7-[(3-fluorophenyl)methyl]-5,5-dioxo-6,7-dihydro-4H-thiopyrano[4,3-c]pyrazol-3-yl]ethenesulfonic acid?

The IUPAC name of (E)-2-[1-(2,4-difluorophenyl)-7-[(3-fluorophenyl)methyl]-5,5-dioxo-6,7-dihydro-4H-thiopyrano[4,3-c]pyrazol-3-yl]ethenesulfonic acid (CID 87717009) is (E)-2-[1-(2,4-difluorophenyl)-7-[(3-fluorophenyl)methyl]-5,5-dioxo-6,7-dihydro-4H-thiopyrano[4,3-c]pyrazol-3-yl]ethenesulfonic acid.

What is the SMILES notation for (E)-2-[1-(2,4-difluorophenyl)-7-[(3-fluorophenyl)methyl]-5,5-dioxo-6,7-dihydro-4H-thiopyrano[4,3-c]pyrazol-3-yl]ethenesulfonic acid?

The canonical SMILES for (E)-2-[1-(2,4-difluorophenyl)-7-[(3-fluorophenyl)methyl]-5,5-dioxo-6,7-dihydro-4H-thiopyrano[4,3-c]pyrazol-3-yl]ethenesulfonic acid is O=S(=O)(O)/C=C/c1nn(-c2ccc(F)cc2F)c2c1CS(=O)(=O)CC2Cc1cccc(F)c1.

What is the InChIKey of (E)-2-[1-(2,4-difluorophenyl)-7-[(3-fluorophenyl)methyl]-5,5-dioxo-6,7-dihydro-4H-thiopyrano[4,3-c]pyrazol-3-yl]ethenesulfonic acid?

The InChIKey is NYENUNUQAKHZLU-VOTSOKGWSA-N. The full InChI is InChI=1S/C21H17F3N2O5S2/c22-15-3-1-2-13(9-15)8-14-11-32(27,28)12-17-19(6-7-33(29,30)31)25-26(21(14)17)20-5-4-16(23)10-18(20)24/h1-7,9-10,14H,8,11-12H2,(H,29,30,31)/b7-6+.

What are the key properties of (E)-2-[1-(2,4-difluorophenyl)-7-[(3-fluorophenyl)methyl]-5,5-dioxo-6,7-dihydro-4H-thiopyrano[4,3-c]pyrazol-3-yl]ethenesulfonic acid?

(E)-2-[1-(2,4-difluorophenyl)-7-[(3-fluorophenyl)methyl]-5,5-dioxo-6,7-dihydro-4H-thiopyrano[4,3-c]pyrazol-3-yl]ethenesulfonic acid has a molecular weight of 498.50 g/mol, XLogP of 3.40, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-2-[1-(2,4-difluorophenyl)-7-[(3-fluorophenyl)methyl]-5,5-dioxo-6,7-dihydro-4H-thiopyrano[4,3-c]pyrazol-3-yl]ethenesulfonic acid is sourced from PubChem (CID 87717009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).