4-[(5-methoxy-1H-indazol-3-yl)oxysulfonyl]benzoic acid

C15H12N2O6S — CID 22115801

IUPAC4-[(5-methoxy-1H-indazol-3-yl)oxysulfonyl]benzoic acid
SMILESCOc1ccc2[nH]nc(OS(=O)(=O)c3ccc(C(=O)O)cc3)c2c1
InChIInChI=1S/C15H12N2O6S/c1-22-10-4-7-13-12(8-10)14(17-16-13)23-24(20,21)11-5-2-9(3-6-11)15(18)19/h2-8H,1H3,(H,16,17)(H,18,19)
InChIKeyCWVUBJXGTKVNMD-UHFFFAOYSA-N
MW348.34 g/mol
LogP2.04
Rot. Bonds5

About 4-[(5-methoxy-1H-indazol-3-yl)oxysulfonyl]benzoic acid

4-[(5-methoxy-1H-indazol-3-yl)oxysulfonyl]benzoic acid (PubChem CID 22115801) has the molecular formula C15H12N2O6S and a molecular weight of 348.34 g/mol. Its IUPAC name is 4-[(5-methoxy-1H-indazol-3-yl)oxysulfonyl]benzoic acid.

Molecular Properties

Compound Name4-[(5-methoxy-1H-indazol-3-yl)oxysulfonyl]benzoic acid
PubChem CID22115801
Molecular FormulaC15H12N2O6S
Molecular Weight348.34 g/mol
Exact Mass348.04
IUPAC Name4-[(5-methoxy-1H-indazol-3-yl)oxysulfonyl]benzoic acid
SMILESCOc1ccc2[nH]nc(OS(=O)(=O)c3ccc(C(=O)O)cc3)c2c1
InChIInChI=1S/C15H12N2O6S/c1-22-10-4-7-13-12(8-10)14(17-16-13)23-24(20,21)11-5-2-9(3-6-11)15(18)19/h2-8H,1H3,(H,16,17)(H,18,19)
InChIKeyCWVUBJXGTKVNMD-UHFFFAOYSA-N
XLogP2.04
TPSA118.58 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.34
LogP ≤ 52.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

4-[[3-(4-methoxyphenyl)-1H-indazol-5-yl]carbamoyl]benzoic acid
CID 22479778
3-methoxy-5-(trifluoromethoxy)-1H-indazole
CID 174707060
5-(5-methoxy-1H-indol-3-yl)-1H-pyrazole-4-carboxylic acid
CID 136986326
4-methoxybenzoic acid;silver
CID 140722019
4-methoxybenzoic acid;hydrobromide
CID 172731707
sodium;4-(benzenesulfonyloxy)benzoic acid;hydride
CID 174651496
dipotassium;hydride;bis(4-methoxybenzoic acid)
CID 174966715
4-[(2-chloro-4-methoxyphenyl)sulfamoyl]benzoic acid
CID 56821059
4-(2-hydroxy-4-methoxybenzoyl)benzoic acid
CID 22162022
(5-methoxy-1H-indol-3-yl)-(4-methoxyphenyl)methanone
CID 43340483
4-methyl-3-(4-methylphenyl)sulfonyloxybenzoic acid
CID 45314286
(3,4-dichlorophenyl) 3-benzamido-1H-indazole-5-sulfonate
CID 22567407

Frequently Asked Questions

What is the IUPAC name of 4-[(5-methoxy-1H-indazol-3-yl)oxysulfonyl]benzoic acid?
The IUPAC name of 4-[(5-methoxy-1H-indazol-3-yl)oxysulfonyl]benzoic acid (CID 22115801) is 4-[(5-methoxy-1H-indazol-3-yl)oxysulfonyl]benzoic acid.
What is the SMILES notation for 4-[(5-methoxy-1H-indazol-3-yl)oxysulfonyl]benzoic acid?
The canonical SMILES for 4-[(5-methoxy-1H-indazol-3-yl)oxysulfonyl]benzoic acid is COc1ccc2[nH]nc(OS(=O)(=O)c3ccc(C(=O)O)cc3)c2c1.
What is the InChIKey of 4-[(5-methoxy-1H-indazol-3-yl)oxysulfonyl]benzoic acid?
The InChIKey is CWVUBJXGTKVNMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12N2O6S/c1-22-10-4-7-13-12(8-10)14(17-16-13)23-24(20,21)11-5-2-9(3-6-11)15(18)19/h2-8H,1H3,(H,16,17)(H,18,19).
What are the key properties of 4-[(5-methoxy-1H-indazol-3-yl)oxysulfonyl]benzoic acid?
4-[(5-methoxy-1H-indazol-3-yl)oxysulfonyl]benzoic acid has a molecular weight of 348.34 g/mol, XLogP of 2.04, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5-methoxy-1H-indazol-3-yl)oxysulfonyl]benzoic acid is sourced from PubChem (CID 22115801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).