methyl 2-amino-5-(benzenesulfinyl)-4-hydroxybenzoate

C14H13NO4S — CID 10732311

IUPACmethyl 2-amino-5-(benzenesulfinyl)-4-hydroxybenzoate
SMILESCOC(=O)c1cc(S(=O)c2ccccc2)c(O)cc1N
InChIInChI=1S/C14H13NO4S/c1-19-14(17)10-7-13(12(16)8-11(10)15)20(18)9-5-3-2-4-6-9/h2-8,16H,15H2,1H3
InChIKeyJTRAGKNWGWKFPW-UHFFFAOYSA-N
MW291.33 g/mol
LogP1.93
Rot. Bonds3

About methyl 2-amino-5-(benzenesulfinyl)-4-hydroxybenzoate

methyl 2-amino-5-(benzenesulfinyl)-4-hydroxybenzoate (PubChem CID 10732311) has the molecular formula C14H13NO4S and a molecular weight of 291.33 g/mol. Its IUPAC name is methyl 2-amino-5-(benzenesulfinyl)-4-hydroxybenzoate.

Molecular Properties

Compound Namemethyl 2-amino-5-(benzenesulfinyl)-4-hydroxybenzoate
PubChem CID10732311
Molecular FormulaC14H13NO4S
Molecular Weight291.33 g/mol
Exact Mass291.06
IUPAC Namemethyl 2-amino-5-(benzenesulfinyl)-4-hydroxybenzoate
SMILESCOC(=O)c1cc(S(=O)c2ccccc2)c(O)cc1N
InChIInChI=1S/C14H13NO4S/c1-19-14(17)10-7-13(12(16)8-11(10)15)20(18)9-5-3-2-4-6-9/h2-8,16H,15H2,1H3
InChIKeyJTRAGKNWGWKFPW-UHFFFAOYSA-N
XLogP1.93
TPSA89.62 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.33
LogP ≤ 51.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl 2-amino-5-(benzenesulfinyl)-4-hydroxybenzoate 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

methyl 2-amino-4-phenylbenzoate
CID 53412316
methyl 2-amino-4-methyl-5-phenylbenzoate
CID 113445321
sodium;hydride;methyl 2-hydroxybenzoate
CID 173007756
dimethyl 4-amino-6-chlorobenzene-1,3-dicarboxylate
CID 10824163
hydrogen sulfite;methyl 2-aminobenzoate
CID 175096987
2-amino-5-phenylbenzoic acid;methyl 2-amino-5-phenylbenzoate
CID 159000318
4-aminobenzoic acid;methyl 2-aminobenzoate
CID 174874321
methyl 2-hydroxybenzoate;urea
CID 174888687
methyl 2-amino-5-bromobenzoate;hydrobromide
CID 162716594
methyl 2-amino-5-(2-phenylethenyl)benzoate
CID 70119663
dimethyl 4,5-diaminobenzene-1,2-dicarboxylate
CID 14574480
methyl 2-amino-4-tert-butylbenzoate
CID 45089764

Frequently Asked Questions

What is the IUPAC name of methyl 2-amino-5-(benzenesulfinyl)-4-hydroxybenzoate?
The IUPAC name of methyl 2-amino-5-(benzenesulfinyl)-4-hydroxybenzoate (CID 10732311) is methyl 2-amino-5-(benzenesulfinyl)-4-hydroxybenzoate.
What is the SMILES notation for methyl 2-amino-5-(benzenesulfinyl)-4-hydroxybenzoate?
The canonical SMILES for methyl 2-amino-5-(benzenesulfinyl)-4-hydroxybenzoate is COC(=O)c1cc(S(=O)c2ccccc2)c(O)cc1N.
What is the InChIKey of methyl 2-amino-5-(benzenesulfinyl)-4-hydroxybenzoate?
The InChIKey is JTRAGKNWGWKFPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13NO4S/c1-19-14(17)10-7-13(12(16)8-11(10)15)20(18)9-5-3-2-4-6-9/h2-8,16H,15H2,1H3.
What are the key properties of methyl 2-amino-5-(benzenesulfinyl)-4-hydroxybenzoate?
methyl 2-amino-5-(benzenesulfinyl)-4-hydroxybenzoate has a molecular weight of 291.33 g/mol, XLogP of 1.93, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-amino-5-(benzenesulfinyl)-4-hydroxybenzoate is sourced from PubChem (CID 10732311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).