oxo(phenoxy)methanesulfonic acid

C7H6O5S — CID 54315564

IUPACoxo(phenoxy)methanesulfonic acid
SMILESO=C(Oc1ccccc1)S(=O)(=O)O
InChIInChI=1S/C7H6O5S/c8-7(13(9,10)11)12-6-4-2-1-3-5-6/h1-5H,(H,9,10,11)
InChIKeySNXHHXZJRIPGKW-UHFFFAOYSA-N
MW202.19 g/mol
LogP1.07
Rot. Bonds1

About oxo(phenoxy)methanesulfonic acid

oxo(phenoxy)methanesulfonic acid (PubChem CID 54315564) has the molecular formula C7H6O5S and a molecular weight of 202.19 g/mol. Its IUPAC name is oxo(phenoxy)methanesulfonic acid.

Molecular Properties

Compound Nameoxo(phenoxy)methanesulfonic acid
PubChem CID54315564
Molecular FormulaC7H6O5S
Molecular Weight202.19 g/mol
Exact Mass201.99
IUPAC Nameoxo(phenoxy)methanesulfonic acid
SMILESO=C(Oc1ccccc1)S(=O)(=O)O
InChIInChI=1S/C7H6O5S/c8-7(13(9,10)11)12-6-4-2-1-3-5-6/h1-5H,(H,9,10,11)
InChIKeySNXHHXZJRIPGKW-UHFFFAOYSA-N
XLogP1.07
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.19
LogP ≤ 51.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze oxo(phenoxy)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

Related Compounds

2-oxo-2-phenoxyethanesulfonic acid
CID 23329753
lithium;hydride;phenyl acetate
CID 173276859
2,6-bis(phenoxycarbonyl)benzenesulfonic acid
CID 150947003
diphenyl oxalate;ethane
CID 162013592
azane;phenoxybenzene;sulfuric acid
CID 66973780
phenyl benzoate;sulfuryl dichloride
CID 162241119
methanamine;phenyl carbonochloridate
CID 91260916
1,3-dioxo-1-phenoxybutane-2-sulfonic acid
CID 57249591
phenyl N-(phenoxycarbonylamino)carbamate
CID 14365715
phenyl N-phenoxycarbonylcarbamate
CID 11043392
disodium phenyl carbonate
CID 175143803
azanium phenyl carbonate
CID 21418846

Frequently Asked Questions

What is the IUPAC name of oxo(phenoxy)methanesulfonic acid?
The IUPAC name of oxo(phenoxy)methanesulfonic acid (CID 54315564) is oxo(phenoxy)methanesulfonic acid.
What is the SMILES notation for oxo(phenoxy)methanesulfonic acid?
The canonical SMILES for oxo(phenoxy)methanesulfonic acid is O=C(Oc1ccccc1)S(=O)(=O)O.
What is the InChIKey of oxo(phenoxy)methanesulfonic acid?
The InChIKey is SNXHHXZJRIPGKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6O5S/c8-7(13(9,10)11)12-6-4-2-1-3-5-6/h1-5H,(H,9,10,11).
What are the key properties of oxo(phenoxy)methanesulfonic acid?
oxo(phenoxy)methanesulfonic acid has a molecular weight of 202.19 g/mol, XLogP of 1.07, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for oxo(phenoxy)methanesulfonic acid is sourced from PubChem (CID 54315564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).