5-(5-methyl-3-oxo-1H-pyrazol-2-yl)-2-phenoxybenzenesulfonic acid

C16H14N2O5S — CID 54405236

IUPAC5-(5-methyl-3-oxo-1H-pyrazol-2-yl)-2-phenoxybenzenesulfonic acid
SMILESCc1cc(=O)n(-c2ccc(Oc3ccccc3)c(S(=O)(=O)O)c2)[nH]1
InChIInChI=1S/C16H14N2O5S/c1-11-9-16(19)18(17-11)12-7-8-14(15(10-12)24(20,21)22)23-13-5-3-2-4-6-13/h2-10,17H,1H3,(H,20,21,22)
InChIKeyVQFSYGAYSWXTSY-UHFFFAOYSA-N
MW346.36 g/mol
LogP2.51
Rot. Bonds4

About 5-(5-methyl-3-oxo-1H-pyrazol-2-yl)-2-phenoxybenzenesulfonic acid

5-(5-methyl-3-oxo-1H-pyrazol-2-yl)-2-phenoxybenzenesulfonic acid (PubChem CID 54405236) has the molecular formula C16H14N2O5S and a molecular weight of 346.36 g/mol. Its IUPAC name is 5-(5-methyl-3-oxo-1H-pyrazol-2-yl)-2-phenoxybenzenesulfonic acid.

Molecular Properties

Compound Name5-(5-methyl-3-oxo-1H-pyrazol-2-yl)-2-phenoxybenzenesulfonic acid
PubChem CID54405236
Molecular FormulaC16H14N2O5S
Molecular Weight346.36 g/mol
Exact Mass346.06
IUPAC Name5-(5-methyl-3-oxo-1H-pyrazol-2-yl)-2-phenoxybenzenesulfonic acid
SMILESCc1cc(=O)n(-c2ccc(Oc3ccccc3)c(S(=O)(=O)O)c2)[nH]1
InChIInChI=1S/C16H14N2O5S/c1-11-9-16(19)18(17-11)12-7-8-14(15(10-12)24(20,21)22)23-13-5-3-2-4-6-13/h2-10,17H,1H3,(H,20,21,22)
InChIKeyVQFSYGAYSWXTSY-UHFFFAOYSA-N
XLogP2.51
TPSA101.39 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.36
LogP ≤ 52.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5-methyl-2-phenoxybenzenesulfonic acid
CID 150904411
6-(5-methyl-3-oxo-1H-pyrazol-2-yl)naphthalene-1,3-disulfonic acid
CID 18972255
2-(3-methoxyphenyl)-5-methyl-1H-pyrazol-3-one
CID 54414073
5-(3-acetamido-4-methyl-5-oxo-4H-pyrazol-1-yl)-2-phenoxybenzenesulfonic acid
CID 22976843
5-(5-oxo-3-phenyliminopyrazolidin-1-yl)-2-phenoxybenzenesulfonic acid
CID 135442755
azane;2-phenoxybenzenesulfonic acid
CID 173031156
5-[5-heptadecyl-4-[(3-hydroxyphenyl)diazenyl]-3-oxo-1H-pyrazol-2-yl]-2-phenoxybenzenesulfonic acid
CID 136628415
4-(5-methyl-3-oxo-1H-pyrazol-2-yl)pyridine-3-sulfonic acid
CID 87143331
sodium 4-(5-methyl-3-oxo-1H-pyrazol-2-yl)benzenesulfonate
CID 23689400
2-(3,4-dichlorophenyl)-5-methyl-1H-pyrazol-3-one
CID 2801248
2,5-dibromo-4-(5-methyl-3-oxo-1H-pyrazol-2-yl)benzenesulfonic acid
CID 121297629
2-[(5-methyl-3-oxo-1H-pyrazol-2-yl)methyl]benzenesulfonic acid
CID 139635487

Frequently Asked Questions

What is the IUPAC name of 5-(5-methyl-3-oxo-1H-pyrazol-2-yl)-2-phenoxybenzenesulfonic acid?
The IUPAC name of 5-(5-methyl-3-oxo-1H-pyrazol-2-yl)-2-phenoxybenzenesulfonic acid (CID 54405236) is 5-(5-methyl-3-oxo-1H-pyrazol-2-yl)-2-phenoxybenzenesulfonic acid.
What is the SMILES notation for 5-(5-methyl-3-oxo-1H-pyrazol-2-yl)-2-phenoxybenzenesulfonic acid?
The canonical SMILES for 5-(5-methyl-3-oxo-1H-pyrazol-2-yl)-2-phenoxybenzenesulfonic acid is Cc1cc(=O)n(-c2ccc(Oc3ccccc3)c(S(=O)(=O)O)c2)[nH]1.
What is the InChIKey of 5-(5-methyl-3-oxo-1H-pyrazol-2-yl)-2-phenoxybenzenesulfonic acid?
The InChIKey is VQFSYGAYSWXTSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N2O5S/c1-11-9-16(19)18(17-11)12-7-8-14(15(10-12)24(20,21)22)23-13-5-3-2-4-6-13/h2-10,17H,1H3,(H,20,21,22).
What are the key properties of 5-(5-methyl-3-oxo-1H-pyrazol-2-yl)-2-phenoxybenzenesulfonic acid?
5-(5-methyl-3-oxo-1H-pyrazol-2-yl)-2-phenoxybenzenesulfonic acid has a molecular weight of 346.36 g/mol, XLogP of 2.51, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(5-methyl-3-oxo-1H-pyrazol-2-yl)-2-phenoxybenzenesulfonic acid is sourced from PubChem (CID 54405236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).