3-amino-4-(oxetan-3-ylsulfonyl)benzoic acid

C10H11NO5S — CID 84805532

IUPAC3-amino-4-(oxetan-3-ylsulfonyl)benzoic acid
SMILESNc1cc(C(=O)O)ccc1S(=O)(=O)C1COC1
InChIInChI=1S/C10H11NO5S/c11-8-3-6(10(12)13)1-2-9(8)17(14,15)7-4-16-5-7/h1-3,7H,4-5,11H2,(H,12,13)
InChIKeySXQBCQMBQJBBLG-UHFFFAOYSA-N
MW257.27 g/mol
LogP0.14
Rot. Bonds3

About 3-amino-4-(oxetan-3-ylsulfonyl)benzoic acid

3-amino-4-(oxetan-3-ylsulfonyl)benzoic acid (PubChem CID 84805532) has the molecular formula C10H11NO5S and a molecular weight of 257.27 g/mol. Its IUPAC name is 3-amino-4-(oxetan-3-ylsulfonyl)benzoic acid.

Molecular Properties

Compound Name3-amino-4-(oxetan-3-ylsulfonyl)benzoic acid
PubChem CID84805532
Molecular FormulaC10H11NO5S
Molecular Weight257.27 g/mol
Exact Mass257.04
IUPAC Name3-amino-4-(oxetan-3-ylsulfonyl)benzoic acid
SMILESNc1cc(C(=O)O)ccc1S(=O)(=O)C1COC1
InChIInChI=1S/C10H11NO5S/c11-8-3-6(10(12)13)1-2-9(8)17(14,15)7-4-16-5-7/h1-3,7H,4-5,11H2,(H,12,13)
InChIKeySXQBCQMBQJBBLG-UHFFFAOYSA-N
XLogP0.14
TPSA106.69 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.27
LogP ≤ 50.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-amino-4-(cyclopropylsulfamoyl)benzoic acid
CID 81471410
3-amino-4-(oxetan-3-ylmethyl)benzoic acid
CID 84675009
3-amino-4-(cyclobutylsulfamoyl)benzoic acid
CID 81471279
3-amino-4-[(3-hydroxy-2,3-dimethylbutan-2-yl)sulfamoyl]benzoic acid
CID 106181236
3-amino-4-(3-hydroxypiperidin-1-yl)sulfonylbenzoic acid
CID 81470671
3-amino-4-(2-methylpiperidin-1-yl)sulfonylbenzoic acid
CID 81470807
3-amino-4-[[2-(cyclopropylamino)-2-oxoethyl]sulfamoyl]benzoic acid
CID 81466367
2-(oxetan-3-ylsulfonyl)phenol
CID 84680337
4-amino-3-morpholin-4-ylsulfonylbenzoic acid
CID 89358468
3-[3-chloro-4-(oxetan-3-ylsulfonyl)phenyl]propanoic acid
CID 117490079
3-amino-4-[(4-bromophenyl)sulfamoyl]benzoic acid
CID 81452961
3-amino-4-[2-hydroxypropyl(methyl)sulfamoyl]benzoic acid
CID 81471129

Frequently Asked Questions

What is the IUPAC name of 3-amino-4-(oxetan-3-ylsulfonyl)benzoic acid?
The IUPAC name of 3-amino-4-(oxetan-3-ylsulfonyl)benzoic acid (CID 84805532) is 3-amino-4-(oxetan-3-ylsulfonyl)benzoic acid.
What is the SMILES notation for 3-amino-4-(oxetan-3-ylsulfonyl)benzoic acid?
The canonical SMILES for 3-amino-4-(oxetan-3-ylsulfonyl)benzoic acid is Nc1cc(C(=O)O)ccc1S(=O)(=O)C1COC1.
What is the InChIKey of 3-amino-4-(oxetan-3-ylsulfonyl)benzoic acid?
The InChIKey is SXQBCQMBQJBBLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11NO5S/c11-8-3-6(10(12)13)1-2-9(8)17(14,15)7-4-16-5-7/h1-3,7H,4-5,11H2,(H,12,13).
What are the key properties of 3-amino-4-(oxetan-3-ylsulfonyl)benzoic acid?
3-amino-4-(oxetan-3-ylsulfonyl)benzoic acid has a molecular weight of 257.27 g/mol, XLogP of 0.14, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-(oxetan-3-ylsulfonyl)benzoic acid is sourced from PubChem (CID 84805532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).