4-methoxy-3-(sulfomethylsulfonylamino)benzoic acid

C9H11NO8S2 — CID 54432785

IUPAC4-methoxy-3-(sulfomethylsulfonylamino)benzoic acid
SMILESCOc1ccc(C(=O)O)cc1NS(=O)(=O)CS(=O)(=O)O
InChIInChI=1S/C9H11NO8S2/c1-18-8-3-2-6(9(11)12)4-7(8)10-19(13,14)5-20(15,16)17/h2-4,10H,5H2,1H3,(H,11,12)(H,15,16,17)
InChIKeyWIRDKFGQIQJNQB-UHFFFAOYSA-N
MW325.32 g/mol
LogP-0.02
Rot. Bonds6

About 4-methoxy-3-(sulfomethylsulfonylamino)benzoic acid

4-methoxy-3-(sulfomethylsulfonylamino)benzoic acid (PubChem CID 54432785) has the molecular formula C9H11NO8S2 and a molecular weight of 325.32 g/mol. Its IUPAC name is 4-methoxy-3-(sulfomethylsulfonylamino)benzoic acid.

Molecular Properties

Compound Name4-methoxy-3-(sulfomethylsulfonylamino)benzoic acid
PubChem CID54432785
Molecular FormulaC9H11NO8S2
Molecular Weight325.32 g/mol
Exact Mass324.99
IUPAC Name4-methoxy-3-(sulfomethylsulfonylamino)benzoic acid
SMILESCOc1ccc(C(=O)O)cc1NS(=O)(=O)CS(=O)(=O)O
InChIInChI=1S/C9H11NO8S2/c1-18-8-3-2-6(9(11)12)4-7(8)10-19(13,14)5-20(15,16)17/h2-4,10H,5H2,1H3,(H,11,12)(H,15,16,17)
InChIKeyWIRDKFGQIQJNQB-UHFFFAOYSA-N
XLogP-0.02
TPSA147.07 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.32
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'}

Analyze 4-methoxy-3-(sulfomethylsulfonylamino)benzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[(3-amino-3-oxopropyl)sulfonylamino]-4-methoxybenzoic acid
CID 89455462
3-[[4-[4-[(5-carboxy-2-methoxyphenyl)sulfamoyl]phenyl]phenyl]sulfonylamino]-4-methoxybenzoic acid
CID 11308016
4-methoxy-3-(2,2,2-trifluoroethylsulfamoylamino)benzoic acid
CID 114806155
3-[[butyl(methyl)sulfamoyl]amino]-4-methoxybenzoic acid
CID 63742420
4-methoxy-3-(2-thiophen-2-ylethylsulfonylamino)benzoic acid
CID 138043382
4-methoxy-3-[(4-methylphenyl)sulfonylamino]benzoic acid
CID 4126284
4-methoxy-3-[(2-methoxyphenyl)sulfamoyl]benzoic acid
CID 777278
3-[(5-carboxy-2-methoxyphenyl)sulfonylamino]-4-phenoxybenzoic acid
CID 56507584
3-(butan-2-ylamino)-4-methoxybenzoic acid
CID 63742955
4-methoxy-3-[[2-(4-methylpiperazin-1-yl)-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]sulfonylamino]benzoic acid
CID 175018182
4-bromo-3-(ethylsulfonylamino)benzoic acid
CID 104935785
methyl 3-(methanesulfonamido)-4-methoxybenzoate
CID 5303011

Frequently Asked Questions

What is the IUPAC name of 4-methoxy-3-(sulfomethylsulfonylamino)benzoic acid?
The IUPAC name of 4-methoxy-3-(sulfomethylsulfonylamino)benzoic acid (CID 54432785) is 4-methoxy-3-(sulfomethylsulfonylamino)benzoic acid.
What is the SMILES notation for 4-methoxy-3-(sulfomethylsulfonylamino)benzoic acid?
The canonical SMILES for 4-methoxy-3-(sulfomethylsulfonylamino)benzoic acid is COc1ccc(C(=O)O)cc1NS(=O)(=O)CS(=O)(=O)O.
What is the InChIKey of 4-methoxy-3-(sulfomethylsulfonylamino)benzoic acid?
The InChIKey is WIRDKFGQIQJNQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11NO8S2/c1-18-8-3-2-6(9(11)12)4-7(8)10-19(13,14)5-20(15,16)17/h2-4,10H,5H2,1H3,(H,11,12)(H,15,16,17).
What are the key properties of 4-methoxy-3-(sulfomethylsulfonylamino)benzoic acid?
4-methoxy-3-(sulfomethylsulfonylamino)benzoic acid has a molecular weight of 325.32 g/mol, XLogP of -0.02, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-3-(sulfomethylsulfonylamino)benzoic acid is sourced from PubChem (CID 54432785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).