2-[[3-oxo-5-(trifluoromethyl)-1H-pyrazol-2-yl]methyl]benzenesulfonic acid

C11H9F3N2O4S — CID 139635488

IUPAC2-[[3-oxo-5-(trifluoromethyl)-1H-pyrazol-2-yl]methyl]benzenesulfonic acid
SMILESO=c1cc(C(F)(F)F)[nH]n1Cc1ccccc1S(=O)(=O)O
InChIInChI=1S/C11H9F3N2O4S/c12-11(13,14)9-5-10(17)16(15-9)6-7-3-1-2-4-8(7)21(18,19)20/h1-5,15H,6H2,(H,18,19,20)
InChIKeyASUVBFIBZRAKBK-UHFFFAOYSA-N
MW322.26 g/mol
LogP1.49
Rot. Bonds3

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

2-[[3-oxo-5-(trifluoromethyl)-1H-pyrazol-2-yl]methyl]benzenesulfonic acid (PubChem CID 139635488) has the molecular formula C11H9F3N2O4S and a molecular weight of 322.26 g/mol. Its IUPAC name is 2-[[3-oxo-5-(trifluoromethyl)-1H-pyrazol-2-yl]methyl]benzenesulfonic acid.

Molecular Properties

Compound Name2-[[3-oxo-5-(trifluoromethyl)-1H-pyrazol-2-yl]methyl]benzenesulfonic acid
PubChem CID139635488
Molecular FormulaC11H9F3N2O4S
Molecular Weight322.26 g/mol
Exact Mass322.02
IUPAC Name2-[[3-oxo-5-(trifluoromethyl)-1H-pyrazol-2-yl]methyl]benzenesulfonic acid
SMILESO=c1cc(C(F)(F)F)[nH]n1Cc1ccccc1S(=O)(=O)O
InChIInChI=1S/C11H9F3N2O4S/c12-11(13,14)9-5-10(17)16(15-9)6-7-3-1-2-4-8(7)21(18,19)20/h1-5,15H,6H2,(H,18,19,20)
InChIKeyASUVBFIBZRAKBK-UHFFFAOYSA-N
XLogP1.49
TPSA92.16 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.26
LogP ≤ 51.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[3-oxo-2-(2,2,2-trifluoroethyl)-1H-pyrazol-5-yl]benzenesulfonic acid
CID 54040389
5-[4-(4,4-difluoropiperidin-1-yl)sulfonylphenyl]-2-methyl-1H-pyrazol-3-one
CID 118538474
4-[(3-oxo-1H-pyrazol-2-yl)methyl]benzenesulfonic acid
CID 19994037
3-[5-(4-methylphenyl)-3-oxo-1H-pyrazol-2-yl]propane-1-sulfonic acid
CID 21396872
3-(3-oxo-5-phenyl-1H-pyrazol-2-yl)propane-1-sulfonic acid
CID 21396873
2-[[5-(2-methylpropylcarbamoyl)-3-oxo-1H-pyrazol-2-yl]methyl]benzenesulfonic acid
CID 23047092
3-[(3-oxo-1H-pyrazol-2-yl)methyl]benzenesulfonic acid
CID 23318244
2-benzyl-3-oxo-1H-pyrazole-4-sulfonic acid
CID 23323176
N-[3-oxo-2-[[2-(trioxidanylsulfanyl)phenyl]methyl]-1H-pyrazol-5-yl]methanesulfonamide
CID 23545063
2-methyl-3-oxo-5-phenyl-1H-pyrazole-4-sulfonic acid
CID 53843656
(2-benzyl-3-oxo-1H-pyrazol-5-yl)methanesulfonic acid
CID 54008981
3-Carboxy-1-(2-sulfobenzyl)pyrazoline-5-one
CID 54065715

Frequently Asked Questions

What is the IUPAC name of 2-[[3-oxo-5-(trifluoromethyl)-1H-pyrazol-2-yl]methyl]benzenesulfonic acid?
The IUPAC name of 2-[[3-oxo-5-(trifluoromethyl)-1H-pyrazol-2-yl]methyl]benzenesulfonic acid (CID 139635488) is 2-[[3-oxo-5-(trifluoromethyl)-1H-pyrazol-2-yl]methyl]benzenesulfonic acid.
What is the SMILES notation for 2-[[3-oxo-5-(trifluoromethyl)-1H-pyrazol-2-yl]methyl]benzenesulfonic acid?
The canonical SMILES for 2-[[3-oxo-5-(trifluoromethyl)-1H-pyrazol-2-yl]methyl]benzenesulfonic acid is O=c1cc(C(F)(F)F)[nH]n1Cc1ccccc1S(=O)(=O)O.
What is the InChIKey of 2-[[3-oxo-5-(trifluoromethyl)-1H-pyrazol-2-yl]methyl]benzenesulfonic acid?
The InChIKey is ASUVBFIBZRAKBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9F3N2O4S/c12-11(13,14)9-5-10(17)16(15-9)6-7-3-1-2-4-8(7)21(18,19)20/h1-5,15H,6H2,(H,18,19,20).
What are the key properties of 2-[[3-oxo-5-(trifluoromethyl)-1H-pyrazol-2-yl]methyl]benzenesulfonic acid?
2-[[3-oxo-5-(trifluoromethyl)-1H-pyrazol-2-yl]methyl]benzenesulfonic acid has a molecular weight of 322.26 g/mol, XLogP of 1.49, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-oxo-5-(trifluoromethyl)-1H-pyrazol-2-yl]methyl]benzenesulfonic acid is sourced from PubChem (CID 139635488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).