anilino(oxo)methanesulfonic acid

C7H7NO4S — CID 4131330

IUPACanilino(oxo)methanesulfonic acid
SMILESO=C(Nc1ccccc1)S(=O)(=O)O
InChIInChI=1S/C7H7NO4S/c9-7(13(10,11)12)8-6-4-2-1-3-5-6/h1-5H,(H,8,9)(H,10,11,12)
InChIKeyVJWBPBKZXZSWKD-UHFFFAOYSA-N
MW201.20 g/mol
LogP1.11
Rot. Bonds1

About anilino(oxo)methanesulfonic acid

anilino(oxo)methanesulfonic acid (PubChem CID 4131330) has the molecular formula C7H7NO4S and a molecular weight of 201.20 g/mol. Its IUPAC name is anilino(oxo)methanesulfonic acid.

Molecular Properties

Compound Nameanilino(oxo)methanesulfonic acid
PubChem CID4131330
Molecular FormulaC7H7NO4S
Molecular Weight201.20 g/mol
Exact Mass201.01
IUPAC Nameanilino(oxo)methanesulfonic acid
SMILESO=C(Nc1ccccc1)S(=O)(=O)O
InChIInChI=1S/C7H7NO4S/c9-7(13(10,11)12)8-6-4-2-1-3-5-6/h1-5H,(H,8,9)(H,10,11,12)
InChIKeyVJWBPBKZXZSWKD-UHFFFAOYSA-N
XLogP1.11
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.20
LogP ≤ 51.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

Analyze anilino(oxo)methanesulfonic 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 anilino(oxo)methanesulfonic acid?
The IUPAC name of anilino(oxo)methanesulfonic acid (CID 4131330) is anilino(oxo)methanesulfonic acid.
What is the SMILES notation for anilino(oxo)methanesulfonic acid?
The canonical SMILES for anilino(oxo)methanesulfonic acid is O=C(Nc1ccccc1)S(=O)(=O)O.
What is the InChIKey of anilino(oxo)methanesulfonic acid?
The InChIKey is VJWBPBKZXZSWKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7NO4S/c9-7(13(10,11)12)8-6-4-2-1-3-5-6/h1-5H,(H,8,9)(H,10,11,12).
What are the key properties of anilino(oxo)methanesulfonic acid?
anilino(oxo)methanesulfonic acid has a molecular weight of 201.20 g/mol, XLogP of 1.11, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for anilino(oxo)methanesulfonic acid is sourced from PubChem (CID 4131330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).