5-azido-2-phenylsulfanylbenzoic acid

C13H9N3O2S — CID 169326412

IUPAC5-azido-2-phenylsulfanylbenzoic acid
SMILES[N-]=[N+]=Nc1ccc(Sc2ccccc2)c(C(=O)O)c1
InChIInChI=1S/C13H9N3O2S/c14-16-15-9-6-7-12(11(8-9)13(17)18)19-10-4-2-1-3-5-10/h1-8H,(H,17,18)
InChIKeyNNUZIVZNOVZEIA-UHFFFAOYSA-N
MW271.30 g/mol
LogP4.48
Rot. Bonds4

About 5-azido-2-phenylsulfanylbenzoic acid

5-azido-2-phenylsulfanylbenzoic acid (PubChem CID 169326412) has the molecular formula C13H9N3O2S and a molecular weight of 271.30 g/mol. Its IUPAC name is 5-azido-2-phenylsulfanylbenzoic acid.

Molecular Properties

Compound Name5-azido-2-phenylsulfanylbenzoic acid
PubChem CID169326412
Molecular FormulaC13H9N3O2S
Molecular Weight271.30 g/mol
Exact Mass271.04
IUPAC Name5-azido-2-phenylsulfanylbenzoic acid
SMILES[N-]=[N+]=Nc1ccc(Sc2ccccc2)c(C(=O)O)c1
InChIInChI=1S/C13H9N3O2S/c14-16-15-9-6-7-12(11(8-9)13(17)18)19-10-4-2-1-3-5-10/h1-8H,(H,17,18)
InChIKeyNNUZIVZNOVZEIA-UHFFFAOYSA-N
XLogP4.48
TPSA86.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.30
LogP ≤ 54.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Related Compounds

2-phenylsulfanyl-5-sulfamoylbenzoic acid
CID 43217535
5-azido-2-hydroxy-3-methylbenzoic acid
CID 138740982
1-(4-azidophenyl)-2-phenylethane-1,2-dione
CID 89499580
2-phenylsulfanylbenzoic acid;2-phenylsulfanylbenzoyl chloride
CID 161226077
5-azido-2-(4-chloroanilino)benzoic acid
CID 21438627
5-(2,3-dihydroxypropylamino)-2-phenylsulfanylbenzoic acid
CID 168594404
3-amino-5-azido-2-(2-methylphenyl)benzoic acid
CID 154301465
2-(3-azidophenyl)quinoline-4-carboxylic acid
CID 169325154
5-bromo-2-naphthalen-2-ylsulfanylbenzoic acid
CID 114896234
2-(4-azidophenyl)-2-oxoacetic acid
CID 86766295
4-(4-aminophenyl)sulfanylbenzene-1,3-dicarboxylic acid
CID 91879999
2-(4-fluorophenyl)sulfanylbenzoic acid
CID 14418768

Frequently Asked Questions

What is the IUPAC name of 5-azido-2-phenylsulfanylbenzoic acid?
The IUPAC name of 5-azido-2-phenylsulfanylbenzoic acid (CID 169326412) is 5-azido-2-phenylsulfanylbenzoic acid.
What is the SMILES notation for 5-azido-2-phenylsulfanylbenzoic acid?
The canonical SMILES for 5-azido-2-phenylsulfanylbenzoic acid is [N-]=[N+]=Nc1ccc(Sc2ccccc2)c(C(=O)O)c1.
What is the InChIKey of 5-azido-2-phenylsulfanylbenzoic acid?
The InChIKey is NNUZIVZNOVZEIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9N3O2S/c14-16-15-9-6-7-12(11(8-9)13(17)18)19-10-4-2-1-3-5-10/h1-8H,(H,17,18).
What are the key properties of 5-azido-2-phenylsulfanylbenzoic acid?
5-azido-2-phenylsulfanylbenzoic acid has a molecular weight of 271.30 g/mol, XLogP of 4.48, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-azido-2-phenylsulfanylbenzoic acid is sourced from PubChem (CID 169326412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).