2-(2-amino-4-phenylphenyl)sulfanylbenzoic acid

C19H15NO2S — CID 22145435

IUPAC2-(2-amino-4-phenylphenyl)sulfanylbenzoic acid
SMILESNc1cc(-c2ccccc2)ccc1Sc1ccccc1C(=O)O
InChIInChI=1S/C19H15NO2S/c20-16-12-14(13-6-2-1-3-7-13)10-11-18(16)23-17-9-5-4-8-15(17)19(21)22/h1-12H,20H2,(H,21,22)
InChIKeyHDZSIIMLKRNTLL-UHFFFAOYSA-N
MW321.40 g/mol
LogP4.79
Rot. Bonds4

About 2-(2-amino-4-phenylphenyl)sulfanylbenzoic acid

2-(2-amino-4-phenylphenyl)sulfanylbenzoic acid (PubChem CID 22145435) has the molecular formula C19H15NO2S and a molecular weight of 321.40 g/mol. Its IUPAC name is 2-(2-amino-4-phenylphenyl)sulfanylbenzoic acid.

Molecular Properties

Compound Name2-(2-amino-4-phenylphenyl)sulfanylbenzoic acid
PubChem CID22145435
Molecular FormulaC19H15NO2S
Molecular Weight321.40 g/mol
Exact Mass321.08
IUPAC Name2-(2-amino-4-phenylphenyl)sulfanylbenzoic acid
SMILESNc1cc(-c2ccccc2)ccc1Sc1ccccc1C(=O)O
InChIInChI=1S/C19H15NO2S/c20-16-12-14(13-6-2-1-3-7-13)10-11-18(16)23-17-9-5-4-8-15(17)19(21)22/h1-12H,20H2,(H,21,22)
InChIKeyHDZSIIMLKRNTLL-UHFFFAOYSA-N
XLogP4.79
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.40
LogP ≤ 54.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-amino-4-(2-carboxyphenyl)sulfanyl-2-chlorobenzoic acid
CID 126719591
2-(2-amino-4-chloro-5-hydroxyphenyl)sulfanylbenzoic acid
CID 14126435
2-(2-aminophenyl)sulfanyl-5-chlorobenzoic acid
CID 1201728
5-amino-4-(2-carboxyphenyl)sulfanyl-2-(trifluoromethyl)benzoic acid
CID 126719529
2-[2-(2-oxaldehydoyl-4-phenylphenyl)sulfanyl-5-phenylphenyl]-2-oxoacetaldehyde
CID 88759989
2-ethylsulfanyl-5-phenylaniline
CID 68787727
methyl 2-(2,4-diaminophenyl)sulfanylbenzoate
CID 5298639
2-aminobenzoic acid;4-phenylpyridine
CID 139196914
3-amino-4-(2-carboxy-4-fluorophenyl)sulfanylbenzoic acid
CID 58871989
2-[2-fluoro-4-(trifluoromethyl)phenyl]sulfanylbenzoic acid
CID 107303398
2-(2-amino-4-carboxyphenyl)sulfanyl-4-methylbenzoic acid
CID 118368452
2-(2-hydroxy-4-phenylbenzoyl)benzoic acid
CID 18006881

Frequently Asked Questions

What is the IUPAC name of 2-(2-amino-4-phenylphenyl)sulfanylbenzoic acid?
The IUPAC name of 2-(2-amino-4-phenylphenyl)sulfanylbenzoic acid (CID 22145435) is 2-(2-amino-4-phenylphenyl)sulfanylbenzoic acid.
What is the SMILES notation for 2-(2-amino-4-phenylphenyl)sulfanylbenzoic acid?
The canonical SMILES for 2-(2-amino-4-phenylphenyl)sulfanylbenzoic acid is Nc1cc(-c2ccccc2)ccc1Sc1ccccc1C(=O)O.
What is the InChIKey of 2-(2-amino-4-phenylphenyl)sulfanylbenzoic acid?
The InChIKey is HDZSIIMLKRNTLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15NO2S/c20-16-12-14(13-6-2-1-3-7-13)10-11-18(16)23-17-9-5-4-8-15(17)19(21)22/h1-12H,20H2,(H,21,22).
What are the key properties of 2-(2-amino-4-phenylphenyl)sulfanylbenzoic acid?
2-(2-amino-4-phenylphenyl)sulfanylbenzoic acid has a molecular weight of 321.40 g/mol, XLogP of 4.79, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-amino-4-phenylphenyl)sulfanylbenzoic acid is sourced from PubChem (CID 22145435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).