2,5-dichloro-4-(5-ethoxycarbonyl-3-oxo-1H-pyrazol-2-yl)benzenesulfonic acid

C12H10Cl2N2O6S — CID 23373996

IUPAC2,5-dichloro-4-(5-ethoxycarbonyl-3-oxo-1H-pyrazol-2-yl)benzenesulfonic acid
SMILESCCOC(=O)c1cc(=O)n(-c2cc(Cl)c(S(=O)(=O)O)cc2Cl)[nH]1
InChIInChI=1S/C12H10Cl2N2O6S/c1-2-22-12(18)8-5-11(17)16(15-8)9-3-7(14)10(4-6(9)13)23(19,20)21/h3-5,15H,2H2,1H3,(H,19,20,21)
InChIKeyMHKNEBFEGHRLIP-UHFFFAOYSA-N
MW381.19 g/mol
LogP1.90
Rot. Bonds4

About 2,5-dichloro-4-(5-ethoxycarbonyl-3-oxo-1H-pyrazol-2-yl)benzenesulfonic acid

2,5-dichloro-4-(5-ethoxycarbonyl-3-oxo-1H-pyrazol-2-yl)benzenesulfonic acid (PubChem CID 23373996) has the molecular formula C12H10Cl2N2O6S and a molecular weight of 381.19 g/mol. Its IUPAC name is 2,5-dichloro-4-(5-ethoxycarbonyl-3-oxo-1H-pyrazol-2-yl)benzenesulfonic acid.

Molecular Properties

Compound Name2,5-dichloro-4-(5-ethoxycarbonyl-3-oxo-1H-pyrazol-2-yl)benzenesulfonic acid
PubChem CID23373996
Molecular FormulaC12H10Cl2N2O6S
Molecular Weight381.19 g/mol
Exact Mass379.96
IUPAC Name2,5-dichloro-4-(5-ethoxycarbonyl-3-oxo-1H-pyrazol-2-yl)benzenesulfonic acid
SMILESCCOC(=O)c1cc(=O)n(-c2cc(Cl)c(S(=O)(=O)O)cc2Cl)[nH]1
InChIInChI=1S/C12H10Cl2N2O6S/c1-2-22-12(18)8-5-11(17)16(15-8)9-3-7(14)10(4-6(9)13)23(19,20)21/h3-5,15H,2H2,1H3,(H,19,20,21)
InChIKeyMHKNEBFEGHRLIP-UHFFFAOYSA-N
XLogP1.90
TPSA118.46 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.19
LogP ≤ 51.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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 2,5-dichloro-4-(5-ethoxycarbonyl-3-oxo-1H-pyrazol-2-yl)benzenesulfonic acid?
The IUPAC name of 2,5-dichloro-4-(5-ethoxycarbonyl-3-oxo-1H-pyrazol-2-yl)benzenesulfonic acid (CID 23373996) is 2,5-dichloro-4-(5-ethoxycarbonyl-3-oxo-1H-pyrazol-2-yl)benzenesulfonic acid.
What is the SMILES notation for 2,5-dichloro-4-(5-ethoxycarbonyl-3-oxo-1H-pyrazol-2-yl)benzenesulfonic acid?
The canonical SMILES for 2,5-dichloro-4-(5-ethoxycarbonyl-3-oxo-1H-pyrazol-2-yl)benzenesulfonic acid is CCOC(=O)c1cc(=O)n(-c2cc(Cl)c(S(=O)(=O)O)cc2Cl)[nH]1.
What is the InChIKey of 2,5-dichloro-4-(5-ethoxycarbonyl-3-oxo-1H-pyrazol-2-yl)benzenesulfonic acid?
The InChIKey is MHKNEBFEGHRLIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10Cl2N2O6S/c1-2-22-12(18)8-5-11(17)16(15-8)9-3-7(14)10(4-6(9)13)23(19,20)21/h3-5,15H,2H2,1H3,(H,19,20,21).
What are the key properties of 2,5-dichloro-4-(5-ethoxycarbonyl-3-oxo-1H-pyrazol-2-yl)benzenesulfonic acid?
2,5-dichloro-4-(5-ethoxycarbonyl-3-oxo-1H-pyrazol-2-yl)benzenesulfonic acid has a molecular weight of 381.19 g/mol, XLogP of 1.90, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dichloro-4-(5-ethoxycarbonyl-3-oxo-1H-pyrazol-2-yl)benzenesulfonic acid is sourced from PubChem (CID 23373996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).