sulfo 2-(2-aminophenyl)sulfanylbenzoate

C13H11NO5S2 — CID 177190452

IUPACsulfo 2-(2-aminophenyl)sulfanylbenzoate
SMILESNc1ccccc1Sc1ccccc1C(=O)OS(=O)(=O)O
InChIInChI=1S/C13H11NO5S2/c14-10-6-2-4-8-12(10)20-11-7-3-1-5-9(11)13(15)19-21(16,17)18/h1-8H,14H2,(H,16,17,18)
InChIKeyRTWRPXBODFEGII-UHFFFAOYSA-N
MW325.37 g/mol
LogP2.38
Rot. Bonds4

About sulfo 2-(2-aminophenyl)sulfanylbenzoate

sulfo 2-(2-aminophenyl)sulfanylbenzoate (PubChem CID 177190452) has the molecular formula C13H11NO5S2 and a molecular weight of 325.37 g/mol. Its IUPAC name is sulfo 2-(2-aminophenyl)sulfanylbenzoate.

Molecular Properties

Compound Namesulfo 2-(2-aminophenyl)sulfanylbenzoate
PubChem CID177190452
Molecular FormulaC13H11NO5S2
Molecular Weight325.37 g/mol
Exact Mass325.01
IUPAC Namesulfo 2-(2-aminophenyl)sulfanylbenzoate
SMILESNc1ccccc1Sc1ccccc1C(=O)OS(=O)(=O)O
InChIInChI=1S/C13H11NO5S2/c14-10-6-2-4-8-12(10)20-11-7-3-1-5-9(11)13(15)19-21(16,17)18/h1-8H,14H2,(H,16,17,18)
InChIKeyRTWRPXBODFEGII-UHFFFAOYSA-N
XLogP2.38
TPSA106.69 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.37
LogP ≤ 52.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze sulfo 2-(2-aminophenyl)sulfanylbenzoate 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

(2-aminophenyl)sulfanyl hydrogen sulfate
CID 141064483
2-(2-aminophenyl)sulfanyl-N-cyclopentyl-N-methylbenzamide
CID 166391273
methyl 2-(2,4-diaminophenyl)sulfanylbenzoate
CID 5298639
2-(2-aminophenyl)sulfanyl-5-chlorobenzoic acid
CID 1201728
methyl 5-amino-2-methoxy-4-(2-methoxycarbonylphenyl)sulfanylbenzoate
CID 118368546
[(3aS,6aR)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-[2-(2-aminophenyl)sulfanylphenyl]methanone
CID 166391271
CID 159335487
CID 159335487
2-(2-amino-4-phenylphenyl)sulfanylbenzoic acid
CID 22145435
alumane;azane;sulfo benzoate
CID 173410767
2-(2-aminophenyl)sulfanyl-5-methoxy-N,N-bis(trihydroxymethyl)benzamide
CID 142488329
methyl 2-aminobenzoate;propan-2-ylsulfamic acid
CID 175033943
2-(2-sulfamoylphenyl)sulfanylbenzoate
CID 6924052

Frequently Asked Questions

What is the IUPAC name of sulfo 2-(2-aminophenyl)sulfanylbenzoate?
The IUPAC name of sulfo 2-(2-aminophenyl)sulfanylbenzoate (CID 177190452) is sulfo 2-(2-aminophenyl)sulfanylbenzoate.
What is the SMILES notation for sulfo 2-(2-aminophenyl)sulfanylbenzoate?
The canonical SMILES for sulfo 2-(2-aminophenyl)sulfanylbenzoate is Nc1ccccc1Sc1ccccc1C(=O)OS(=O)(=O)O.
What is the InChIKey of sulfo 2-(2-aminophenyl)sulfanylbenzoate?
The InChIKey is RTWRPXBODFEGII-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11NO5S2/c14-10-6-2-4-8-12(10)20-11-7-3-1-5-9(11)13(15)19-21(16,17)18/h1-8H,14H2,(H,16,17,18).
What are the key properties of sulfo 2-(2-aminophenyl)sulfanylbenzoate?
sulfo 2-(2-aminophenyl)sulfanylbenzoate has a molecular weight of 325.37 g/mol, XLogP of 2.38, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for sulfo 2-(2-aminophenyl)sulfanylbenzoate is sourced from PubChem (CID 177190452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).