2-amino-5-(4-bromophenyl)sulfanylbenzoic acid

C13H10BrNO2S — CID 60986687

IUPAC2-amino-5-(4-bromophenyl)sulfanylbenzoic acid
SMILESNc1ccc(Sc2ccc(Br)cc2)cc1C(=O)O
InChIInChI=1S/C13H10BrNO2S/c14-8-1-3-9(4-2-8)18-10-5-6-12(15)11(7-10)13(16)17/h1-7H,15H2,(H,16,17)
InChIKeyRBGQAJDXVPGQKH-UHFFFAOYSA-N
MW324.20 g/mol
LogP3.88
Rot. Bonds3

About 2-amino-5-(4-bromophenyl)sulfanylbenzoic acid

2-amino-5-(4-bromophenyl)sulfanylbenzoic acid (PubChem CID 60986687) has the molecular formula C13H10BrNO2S and a molecular weight of 324.20 g/mol. Its IUPAC name is 2-amino-5-(4-bromophenyl)sulfanylbenzoic acid.

Molecular Properties

Compound Name2-amino-5-(4-bromophenyl)sulfanylbenzoic acid
PubChem CID60986687
Molecular FormulaC13H10BrNO2S
Molecular Weight324.20 g/mol
Exact Mass322.96
IUPAC Name2-amino-5-(4-bromophenyl)sulfanylbenzoic acid
SMILESNc1ccc(Sc2ccc(Br)cc2)cc1C(=O)O
InChIInChI=1S/C13H10BrNO2S/c14-8-1-3-9(4-2-8)18-10-5-6-12(15)11(7-10)13(16)17/h1-7H,15H2,(H,16,17)
InChIKeyRBGQAJDXVPGQKH-UHFFFAOYSA-N
XLogP3.88
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.20
LogP ≤ 53.88
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

2-amino-5-(4-amino-3-carboxyphenyl)sulfanylbenzoic acid
CID 22061775
2-amino-5-(4-iodophenyl)sulfanylbenzoic acid
CID 91879941
2-amino-5-(4-ethylphenyl)sulfanylbenzoic acid
CID 91880175
5-(4-aminophenyl)sulfanyl-2-bromobenzoic acid
CID 91877363
bis(2-amino-5-bromobenzoic acid);nickel
CID 4112549
bis(2-amino-5-bromobenzoic acid);cobalt
CID 5074264
4-(4-bromophenyl)sulfanyl-2-methoxybenzoic acid
CID 91877289
CID 144689894
CID 144689894
2-amino-5-(4,6-dimethylpyrimidin-2-yl)sulfanylbenzoic acid
CID 62303956
4-(4-bromophenyl)sulfanyl-2-ethylaniline
CID 91877338
2-amino-4-(4-iodophenyl)sulfanylbenzoic acid
CID 91877851
2-amino-5-(4-bromoanilino)benzoic acid
CID 54887896

Frequently Asked Questions

What is the IUPAC name of 2-amino-5-(4-bromophenyl)sulfanylbenzoic acid?
The IUPAC name of 2-amino-5-(4-bromophenyl)sulfanylbenzoic acid (CID 60986687) is 2-amino-5-(4-bromophenyl)sulfanylbenzoic acid.
What is the SMILES notation for 2-amino-5-(4-bromophenyl)sulfanylbenzoic acid?
The canonical SMILES for 2-amino-5-(4-bromophenyl)sulfanylbenzoic acid is Nc1ccc(Sc2ccc(Br)cc2)cc1C(=O)O.
What is the InChIKey of 2-amino-5-(4-bromophenyl)sulfanylbenzoic acid?
The InChIKey is RBGQAJDXVPGQKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10BrNO2S/c14-8-1-3-9(4-2-8)18-10-5-6-12(15)11(7-10)13(16)17/h1-7H,15H2,(H,16,17).
What are the key properties of 2-amino-5-(4-bromophenyl)sulfanylbenzoic acid?
2-amino-5-(4-bromophenyl)sulfanylbenzoic acid has a molecular weight of 324.20 g/mol, XLogP of 3.88, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-5-(4-bromophenyl)sulfanylbenzoic acid is sourced from PubChem (CID 60986687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).