4-[3-oxo-2-(2-sulfoethyl)-1H-pyrazol-5-yl]benzenesulfonic acid

C11H12N2O7S2 — CID 87216104

IUPAC4-[3-oxo-2-(2-sulfoethyl)-1H-pyrazol-5-yl]benzenesulfonic acid
SMILESO=c1cc(-c2ccc(S(=O)(=O)O)cc2)[nH]n1CCS(=O)(=O)O
InChIInChI=1S/C11H12N2O7S2/c14-11-7-10(12-13(11)5-6-21(15,16)17)8-1-3-9(4-2-8)22(18,19)20/h1-4,7,12H,5-6H2,(H,15,16,17)(H,18,19,20)
InChIKeyHOYXDETXXQCOOK-UHFFFAOYSA-N
MW348.36 g/mol
LogP-0.02
Rot. Bonds5

About 4-[3-oxo-2-(2-sulfoethyl)-1H-pyrazol-5-yl]benzenesulfonic acid

4-[3-oxo-2-(2-sulfoethyl)-1H-pyrazol-5-yl]benzenesulfonic acid (PubChem CID 87216104) has the molecular formula C11H12N2O7S2 and a molecular weight of 348.36 g/mol. Its IUPAC name is 4-[3-oxo-2-(2-sulfoethyl)-1H-pyrazol-5-yl]benzenesulfonic acid.

Molecular Properties

Compound Name4-[3-oxo-2-(2-sulfoethyl)-1H-pyrazol-5-yl]benzenesulfonic acid
PubChem CID87216104
Molecular FormulaC11H12N2O7S2
Molecular Weight348.36 g/mol
Exact Mass348.01
IUPAC Name4-[3-oxo-2-(2-sulfoethyl)-1H-pyrazol-5-yl]benzenesulfonic acid
SMILESO=c1cc(-c2ccc(S(=O)(=O)O)cc2)[nH]n1CCS(=O)(=O)O
InChIInChI=1S/C11H12N2O7S2/c14-11-7-10(12-13(11)5-6-21(15,16)17)8-1-3-9(4-2-8)22(18,19)20/h1-4,7,12H,5-6H2,(H,15,16,17)(H,18,19,20)
InChIKeyHOYXDETXXQCOOK-UHFFFAOYSA-N
XLogP-0.02
TPSA146.53 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.36
LogP ≤ 5-0.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

CID 54040389
CID 54040389
CID 139635488
CID 139635488
CID 19994037
CID 19994037
CID 20436270
CID 20436270
CID 21396872
CID 21396872
CID 21396873
CID 21396873
CID 23047092
CID 23047092
CID 23318244
CID 23318244
CID 23545063
CID 23545063
CID 53843656
CID 53843656
CID 54008981
CID 54008981
CID 54065715
CID 54065715

Frequently Asked Questions

What is the IUPAC name of 4-[3-oxo-2-(2-sulfoethyl)-1H-pyrazol-5-yl]benzenesulfonic acid?
The IUPAC name of 4-[3-oxo-2-(2-sulfoethyl)-1H-pyrazol-5-yl]benzenesulfonic acid (CID 87216104) is 4-[3-oxo-2-(2-sulfoethyl)-1H-pyrazol-5-yl]benzenesulfonic acid.
What is the SMILES notation for 4-[3-oxo-2-(2-sulfoethyl)-1H-pyrazol-5-yl]benzenesulfonic acid?
The canonical SMILES for 4-[3-oxo-2-(2-sulfoethyl)-1H-pyrazol-5-yl]benzenesulfonic acid is O=c1cc(-c2ccc(S(=O)(=O)O)cc2)[nH]n1CCS(=O)(=O)O.
What is the InChIKey of 4-[3-oxo-2-(2-sulfoethyl)-1H-pyrazol-5-yl]benzenesulfonic acid?
The InChIKey is HOYXDETXXQCOOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N2O7S2/c14-11-7-10(12-13(11)5-6-21(15,16)17)8-1-3-9(4-2-8)22(18,19)20/h1-4,7,12H,5-6H2,(H,15,16,17)(H,18,19,20).
What are the key properties of 4-[3-oxo-2-(2-sulfoethyl)-1H-pyrazol-5-yl]benzenesulfonic acid?
4-[3-oxo-2-(2-sulfoethyl)-1H-pyrazol-5-yl]benzenesulfonic acid has a molecular weight of 348.36 g/mol, XLogP of -0.02, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-oxo-2-(2-sulfoethyl)-1H-pyrazol-5-yl]benzenesulfonic acid is sourced from PubChem (CID 87216104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).