5-(4-aminophenyl)sulfanyl-2-bromobenzoic acid

C13H10BrNO2S — CID 91877363

IUPAC5-(4-aminophenyl)sulfanyl-2-bromobenzoic acid
SMILESNc1ccc(Sc2ccc(Br)c(C(=O)O)c2)cc1
InChIInChI=1S/C13H10BrNO2S/c14-12-6-5-10(7-11(12)13(16)17)18-9-3-1-8(15)2-4-9/h1-7H,15H2,(H,16,17)
InChIKeyVSQRBBOSBOQWME-UHFFFAOYSA-N
MW324.20 g/mol
LogP3.88
Rot. Bonds3

About 5-(4-aminophenyl)sulfanyl-2-bromobenzoic acid

5-(4-aminophenyl)sulfanyl-2-bromobenzoic acid (PubChem CID 91877363) has the molecular formula C13H10BrNO2S and a molecular weight of 324.20 g/mol. Its IUPAC name is 5-(4-aminophenyl)sulfanyl-2-bromobenzoic acid.

Molecular Properties

Compound Name5-(4-aminophenyl)sulfanyl-2-bromobenzoic acid
PubChem CID91877363
Molecular FormulaC13H10BrNO2S
Molecular Weight324.20 g/mol
Exact Mass322.96
IUPAC Name5-(4-aminophenyl)sulfanyl-2-bromobenzoic acid
SMILESNc1ccc(Sc2ccc(Br)c(C(=O)O)c2)cc1
InChIInChI=1S/C13H10BrNO2S/c14-12-6-5-10(7-11(12)13(16)17)18-9-3-1-8(15)2-4-9/h1-7H,15H2,(H,16,17)
InChIKeyVSQRBBOSBOQWME-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-bromophenyl)sulfanylbenzoic acid
CID 60986687
2-amino-5-(4-iodophenyl)sulfanylbenzoic acid
CID 91879941
4-(4-aminophenyl)sulfanyl-2-(trifluoromethyl)benzoic acid
CID 91879975
4-(4-aminophenyl)sulfanyl-2-methoxybenzoic acid
CID 91880013
3,5-bis[(4-aminophenyl)sulfanyl]benzoic acid
CID 134319397
2-amino-5-(4-ethylphenyl)sulfanylbenzoic acid
CID 91880175
4-(3,4-dibromophenyl)sulfanylbenzoic acid
CID 91877321
2-bromo-4-(4-propan-2-ylphenyl)sulfanylbenzoic acid
CID 107282634
2-bromo-5-quinazolin-2-ylsulfanylbenzoic acid
CID 114788766
4-(4-aminophenyl)sulfanylbenzene-1,3-dicarboxylic acid
CID 91879999
4-(3,4-dicarboxyphenyl)sulfanylphthalic acid;molecular hydrogen
CID 175195962

Frequently Asked Questions

What is the IUPAC name of 5-(4-aminophenyl)sulfanyl-2-bromobenzoic acid?
The IUPAC name of 5-(4-aminophenyl)sulfanyl-2-bromobenzoic acid (CID 91877363) is 5-(4-aminophenyl)sulfanyl-2-bromobenzoic acid.
What is the SMILES notation for 5-(4-aminophenyl)sulfanyl-2-bromobenzoic acid?
The canonical SMILES for 5-(4-aminophenyl)sulfanyl-2-bromobenzoic acid is Nc1ccc(Sc2ccc(Br)c(C(=O)O)c2)cc1.
What is the InChIKey of 5-(4-aminophenyl)sulfanyl-2-bromobenzoic acid?
The InChIKey is VSQRBBOSBOQWME-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10BrNO2S/c14-12-6-5-10(7-11(12)13(16)17)18-9-3-1-8(15)2-4-9/h1-7H,15H2,(H,16,17).
What are the key properties of 5-(4-aminophenyl)sulfanyl-2-bromobenzoic acid?
5-(4-aminophenyl)sulfanyl-2-bromobenzoic 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 5-(4-aminophenyl)sulfanyl-2-bromobenzoic acid is sourced from PubChem (CID 91877363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).