5-amino-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)benzoic acid

C15H13NO4S — CID 115478707

IUPAC5-amino-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)benzoic acid
SMILESNc1ccc(Sc2ccc3c(c2)OCCO3)c(C(=O)O)c1
InChIInChI=1S/C15H13NO4S/c16-9-1-4-14(11(7-9)15(17)18)21-10-2-3-12-13(8-10)20-6-5-19-12/h1-4,7-8H,5-6,16H2,(H,17,18)
InChIKeyJVFSZAJERIAARA-UHFFFAOYSA-N
MW303.34 g/mol
LogP2.89
Rot. Bonds3

About 5-amino-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)benzoic acid

5-amino-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)benzoic acid (PubChem CID 115478707) has the molecular formula C15H13NO4S and a molecular weight of 303.34 g/mol. Its IUPAC name is 5-amino-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)benzoic acid.

Molecular Properties

Compound Name5-amino-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)benzoic acid
PubChem CID115478707
Molecular FormulaC15H13NO4S
Molecular Weight303.34 g/mol
Exact Mass303.06
IUPAC Name5-amino-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)benzoic acid
SMILESNc1ccc(Sc2ccc3c(c2)OCCO3)c(C(=O)O)c1
InChIInChI=1S/C15H13NO4S/c16-9-1-4-14(11(7-9)15(17)18)21-10-2-3-12-13(8-10)20-6-5-19-12/h1-4,7-8H,5-6,16H2,(H,17,18)
InChIKeyJVFSZAJERIAARA-UHFFFAOYSA-N
XLogP2.89
TPSA81.78 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.34
LogP ≤ 52.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-bromo-4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)aniline
CID 115478273
3-amino-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)benzoic acid
CID 115936010
3-amino-4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)benzamide
CID 115478319
5-amino-2-(3-chlorophenyl)sulfanylbenzoic acid
CID 62646131
2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-5-methylaniline
CID 115478283
5-bromo-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)aniline
CID 115478265
4,5-dichloro-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)aniline
CID 115478328
1-[4-bromo-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)phenyl]ethanone
CID 82954033
4-chloro-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)aniline
CID 115478293
2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-6-methylpyrimidine-4-carboxylic acid
CID 107555286
5-amino-2-(2,3-dihydro-1H-inden-5-ylsulfanyl)benzamide
CID 61305967
6-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)pyridine-2-carboxylic acid
CID 115478234

Frequently Asked Questions

What is the IUPAC name of 5-amino-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)benzoic acid?
The IUPAC name of 5-amino-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)benzoic acid (CID 115478707) is 5-amino-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)benzoic acid.
What is the SMILES notation for 5-amino-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)benzoic acid?
The canonical SMILES for 5-amino-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)benzoic acid is Nc1ccc(Sc2ccc3c(c2)OCCO3)c(C(=O)O)c1.
What is the InChIKey of 5-amino-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)benzoic acid?
The InChIKey is JVFSZAJERIAARA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13NO4S/c16-9-1-4-14(11(7-9)15(17)18)21-10-2-3-12-13(8-10)20-6-5-19-12/h1-4,7-8H,5-6,16H2,(H,17,18).
What are the key properties of 5-amino-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)benzoic acid?
5-amino-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)benzoic acid has a molecular weight of 303.34 g/mol, XLogP of 2.89, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)benzoic acid is sourced from PubChem (CID 115478707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).