2-acetylsulfanyloxybenzoic acid

C9H8O4S — CID 22009573

IUPAC2-acetylsulfanyloxybenzoic acid
SMILESCC(=O)SOc1ccccc1C(=O)O
InChIInChI=1S/C9H8O4S/c1-6(10)14-13-8-5-3-2-4-7(8)9(11)12/h2-5H,1H3,(H,11,12)
InChIKeyCBUHAWPNKCSBQR-UHFFFAOYSA-N
MW212.23 g/mol
LogP1.96
Rot. Bonds3

About 2-acetylsulfanyloxybenzoic acid

2-acetylsulfanyloxybenzoic acid (PubChem CID 22009573) has the molecular formula C9H8O4S and a molecular weight of 212.23 g/mol. Its IUPAC name is 2-acetylsulfanyloxybenzoic acid.

Molecular Properties

Compound Name2-acetylsulfanyloxybenzoic acid
PubChem CID22009573
Molecular FormulaC9H8O4S
Molecular Weight212.23 g/mol
Exact Mass212.01
IUPAC Name2-acetylsulfanyloxybenzoic acid
SMILESCC(=O)SOc1ccccc1C(=O)O
InChIInChI=1S/C9H8O4S/c1-6(10)14-13-8-5-3-2-4-7(8)9(11)12/h2-5H,1H3,(H,11,12)
InChIKeyCBUHAWPNKCSBQR-UHFFFAOYSA-N
XLogP1.96
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.23
LogP ≤ 51.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-acetylsulfanyloxybenzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-acetylsulfanyloxybenzoic acid?
The IUPAC name of 2-acetylsulfanyloxybenzoic acid (CID 22009573) is 2-acetylsulfanyloxybenzoic acid.
What is the SMILES notation for 2-acetylsulfanyloxybenzoic acid?
The canonical SMILES for 2-acetylsulfanyloxybenzoic acid is CC(=O)SOc1ccccc1C(=O)O.
What is the InChIKey of 2-acetylsulfanyloxybenzoic acid?
The InChIKey is CBUHAWPNKCSBQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8O4S/c1-6(10)14-13-8-5-3-2-4-7(8)9(11)12/h2-5H,1H3,(H,11,12).
What are the key properties of 2-acetylsulfanyloxybenzoic acid?
2-acetylsulfanyloxybenzoic acid has a molecular weight of 212.23 g/mol, XLogP of 1.96, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetylsulfanyloxybenzoic acid is sourced from PubChem (CID 22009573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).