3-amino-4-(4-methylsulfonylphenoxy)benzoic acid

C14H13NO5S — CID 60987365

IUPAC3-amino-4-(4-methylsulfonylphenoxy)benzoic acid
SMILESCS(=O)(=O)c1ccc(Oc2ccc(C(=O)O)cc2N)cc1
InChIInChI=1S/C14H13NO5S/c1-21(18,19)11-5-3-10(4-6-11)20-13-7-2-9(14(16)17)8-12(13)15/h2-8H,15H2,1H3,(H,16,17)
InChIKeyYASDYIGJRCQMTO-UHFFFAOYSA-N
MW307.33 g/mol
LogP2.16
Rot. Bonds4

About 3-amino-4-(4-methylsulfonylphenoxy)benzoic acid

3-amino-4-(4-methylsulfonylphenoxy)benzoic acid (PubChem CID 60987365) has the molecular formula C14H13NO5S and a molecular weight of 307.33 g/mol. Its IUPAC name is 3-amino-4-(4-methylsulfonylphenoxy)benzoic acid.

Molecular Properties

Compound Name3-amino-4-(4-methylsulfonylphenoxy)benzoic acid
PubChem CID60987365
Molecular FormulaC14H13NO5S
Molecular Weight307.33 g/mol
Exact Mass307.05
IUPAC Name3-amino-4-(4-methylsulfonylphenoxy)benzoic acid
SMILESCS(=O)(=O)c1ccc(Oc2ccc(C(=O)O)cc2N)cc1
InChIInChI=1S/C14H13NO5S/c1-21(18,19)11-5-3-10(4-6-11)20-13-7-2-9(14(16)17)8-12(13)15/h2-8H,15H2,1H3,(H,16,17)
InChIKeyYASDYIGJRCQMTO-UHFFFAOYSA-N
XLogP2.16
TPSA106.69 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.33
LogP ≤ 52.16
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-(4-carboxyphenoxy)benzoic acid
CID 54426236
3-methylsulfonyl-4-(4-sulfamoylphenoxy)benzoic acid
CID 18788755
5-amino-6-(4-methylsulfonylphenoxy)pyridine-3-carboxylic acid
CID 81447419
5-methylsulfonyl-2-[4-(trifluoromethoxy)phenoxy]aniline
CID 167530156
3-amino-4-(3-methylsulfonylphenoxy)benzamide
CID 43806841
5-methylsulfonyl-2-(4-propan-2-ylphenoxy)aniline
CID 43448136
2-(4-ethylphenoxy)-5-methylsulfonylaniline
CID 43448142
3-amino-4-(4-methylphenoxy)benzenesulfonic acid
CID 141233792
3-amino-4-(2-bromo-4-methoxyphenoxy)benzoic acid
CID 104708160
3-amino-4-(4-chloro-3-ethylphenoxy)benzoic acid
CID 60986682
1-(3-amino-4-phenoxyphenyl)ethanone
CID 82128259
3-methoxy-5-(4-methylsulfonylphenoxy)benzoic acid
CID 59649435

Frequently Asked Questions

What is the IUPAC name of 3-amino-4-(4-methylsulfonylphenoxy)benzoic acid?
The IUPAC name of 3-amino-4-(4-methylsulfonylphenoxy)benzoic acid (CID 60987365) is 3-amino-4-(4-methylsulfonylphenoxy)benzoic acid.
What is the SMILES notation for 3-amino-4-(4-methylsulfonylphenoxy)benzoic acid?
The canonical SMILES for 3-amino-4-(4-methylsulfonylphenoxy)benzoic acid is CS(=O)(=O)c1ccc(Oc2ccc(C(=O)O)cc2N)cc1.
What is the InChIKey of 3-amino-4-(4-methylsulfonylphenoxy)benzoic acid?
The InChIKey is YASDYIGJRCQMTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13NO5S/c1-21(18,19)11-5-3-10(4-6-11)20-13-7-2-9(14(16)17)8-12(13)15/h2-8H,15H2,1H3,(H,16,17).
What are the key properties of 3-amino-4-(4-methylsulfonylphenoxy)benzoic acid?
3-amino-4-(4-methylsulfonylphenoxy)benzoic acid has a molecular weight of 307.33 g/mol, XLogP of 2.16, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-(4-methylsulfonylphenoxy)benzoic acid is sourced from PubChem (CID 60987365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).