(E)-2-(1-benzyl-5-oxo-6,7-dihydro-4H-thiopyrano[4,3-c]pyrazol-3-yl)ethenesulfonic acid

C15H16N2O4S2 — CID 87590153

IUPAC(E)-2-(1-benzyl-5-oxo-6,7-dihydro-4H-thiopyrano[4,3-c]pyrazol-3-yl)ethenesulfonic acid
SMILESO=S1CCc2c(c(/C=C/S(=O)(=O)O)nn2Cc2ccccc2)C1
InChIInChI=1S/C15H16N2O4S2/c18-22-8-6-15-13(11-22)14(7-9-23(19,20)21)16-17(15)10-12-4-2-1-3-5-12/h1-5,7,9H,6,8,10-11H2,(H,19,20,21)/b9-7+
InChIKeyJNXGYNKJEFZEEH-VQHVLOKHSA-N
MW352.44 g/mol
LogP1.59
Rot. Bonds4

About (E)-2-(1-benzyl-5-oxo-6,7-dihydro-4H-thiopyrano[4,3-c]pyrazol-3-yl)ethenesulfonic acid

(E)-2-(1-benzyl-5-oxo-6,7-dihydro-4H-thiopyrano[4,3-c]pyrazol-3-yl)ethenesulfonic acid (PubChem CID 87590153) has the molecular formula C15H16N2O4S2 and a molecular weight of 352.44 g/mol. Its IUPAC name is (E)-2-(1-benzyl-5-oxo-6,7-dihydro-4H-thiopyrano[4,3-c]pyrazol-3-yl)ethenesulfonic acid.

Molecular Properties

Compound Name(E)-2-(1-benzyl-5-oxo-6,7-dihydro-4H-thiopyrano[4,3-c]pyrazol-3-yl)ethenesulfonic acid
PubChem CID87590153
Molecular FormulaC15H16N2O4S2
Molecular Weight352.44 g/mol
Exact Mass352.06
IUPAC Name(E)-2-(1-benzyl-5-oxo-6,7-dihydro-4H-thiopyrano[4,3-c]pyrazol-3-yl)ethenesulfonic acid
SMILESO=S1CCc2c(c(/C=C/S(=O)(=O)O)nn2Cc2ccccc2)C1
InChIInChI=1S/C15H16N2O4S2/c18-22-8-6-15-13(11-22)14(7-9-23(19,20)21)16-17(15)10-12-4-2-1-3-5-12/h1-5,7,9H,6,8,10-11H2,(H,19,20,21)/b9-7+
InChIKeyJNXGYNKJEFZEEH-VQHVLOKHSA-N
XLogP1.59
TPSA89.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.44
LogP ≤ 51.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-2-(1-benzyl-5-oxo-6,7-dihydro-4H-thiopyrano[4,3-c]pyrazol-3-yl)ethenesulfonic acid?
The IUPAC name of (E)-2-(1-benzyl-5-oxo-6,7-dihydro-4H-thiopyrano[4,3-c]pyrazol-3-yl)ethenesulfonic acid (CID 87590153) is (E)-2-(1-benzyl-5-oxo-6,7-dihydro-4H-thiopyrano[4,3-c]pyrazol-3-yl)ethenesulfonic acid.
What is the SMILES notation for (E)-2-(1-benzyl-5-oxo-6,7-dihydro-4H-thiopyrano[4,3-c]pyrazol-3-yl)ethenesulfonic acid?
The canonical SMILES for (E)-2-(1-benzyl-5-oxo-6,7-dihydro-4H-thiopyrano[4,3-c]pyrazol-3-yl)ethenesulfonic acid is O=S1CCc2c(c(/C=C/S(=O)(=O)O)nn2Cc2ccccc2)C1.
What is the InChIKey of (E)-2-(1-benzyl-5-oxo-6,7-dihydro-4H-thiopyrano[4,3-c]pyrazol-3-yl)ethenesulfonic acid?
The InChIKey is JNXGYNKJEFZEEH-VQHVLOKHSA-N. The full InChI is InChI=1S/C15H16N2O4S2/c18-22-8-6-15-13(11-22)14(7-9-23(19,20)21)16-17(15)10-12-4-2-1-3-5-12/h1-5,7,9H,6,8,10-11H2,(H,19,20,21)/b9-7+.
What are the key properties of (E)-2-(1-benzyl-5-oxo-6,7-dihydro-4H-thiopyrano[4,3-c]pyrazol-3-yl)ethenesulfonic acid?
(E)-2-(1-benzyl-5-oxo-6,7-dihydro-4H-thiopyrano[4,3-c]pyrazol-3-yl)ethenesulfonic acid has a molecular weight of 352.44 g/mol, XLogP of 1.59, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-(1-benzyl-5-oxo-6,7-dihydro-4H-thiopyrano[4,3-c]pyrazol-3-yl)ethenesulfonic acid is sourced from PubChem (CID 87590153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).