propyl oxo(phenyl)methanesulfonate

C10H12O4S — CID 90936992

IUPACpropyl oxo(phenyl)methanesulfonate
SMILESCCCOS(=O)(=O)C(=O)c1ccccc1
InChIInChI=1S/C10H12O4S/c1-2-8-14-15(12,13)10(11)9-6-4-3-5-7-9/h3-7H,2,8H2,1H3
InChIKeyVZEHAIFYYLVSLD-UHFFFAOYSA-N
MW228.27 g/mol
LogP1.58
Rot. Bonds4

About propyl oxo(phenyl)methanesulfonate

propyl oxo(phenyl)methanesulfonate (PubChem CID 90936992) has the molecular formula C10H12O4S and a molecular weight of 228.27 g/mol. Its IUPAC name is propyl oxo(phenyl)methanesulfonate.

Molecular Properties

Compound Namepropyl oxo(phenyl)methanesulfonate
PubChem CID90936992
Molecular FormulaC10H12O4S
Molecular Weight228.27 g/mol
Exact Mass228.05
IUPAC Namepropyl oxo(phenyl)methanesulfonate
SMILESCCCOS(=O)(=O)C(=O)c1ccccc1
InChIInChI=1S/C10H12O4S/c1-2-8-14-15(12,13)10(11)9-6-4-3-5-7-9/h3-7H,2,8H2,1H3
InChIKeyVZEHAIFYYLVSLD-UHFFFAOYSA-N
XLogP1.58
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.27
LogP ≤ 51.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

Analyze propyl oxo(phenyl)methanesulfonate 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

calcium;hydride;propyl N-benzoylsulfamate
CID 174416476
1-phenyl-2-propoxypropan-1-one
CID 43801137
2-hexoxysulfonyl-1,2-diphenylethenesulfonic acid
CID 175540048
dodecyl 1,2-diphenyltetradec-1-ene-1-sulfonate
CID 175385369
ethyl 2-methylsulfonyl-3-oxo-3-phenylpropanoate
CID 10707156
ethyl (2R)-2-fluoro-3-oxo-3-phenylpropanoate
CID 98056042
propyl acetate;propyl benzoate
CID 123140515
propyl N-methyl-N-(1-oxo-1-phenylpropan-2-yl)carbamate
CID 91747711
2-ethylsulfonyl-1-phenylethanone
CID 19033550
naphthalene;propyl propane-1-sulfonate
CID 174580262
(111C)butyl benzoate
CID 11994383
trisodium;dodecyl sulfate;benzoate
CID 172740114

Frequently Asked Questions

What is the IUPAC name of propyl oxo(phenyl)methanesulfonate?
The IUPAC name of propyl oxo(phenyl)methanesulfonate (CID 90936992) is propyl oxo(phenyl)methanesulfonate.
What is the SMILES notation for propyl oxo(phenyl)methanesulfonate?
The canonical SMILES for propyl oxo(phenyl)methanesulfonate is CCCOS(=O)(=O)C(=O)c1ccccc1.
What is the InChIKey of propyl oxo(phenyl)methanesulfonate?
The InChIKey is VZEHAIFYYLVSLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12O4S/c1-2-8-14-15(12,13)10(11)9-6-4-3-5-7-9/h3-7H,2,8H2,1H3.
What are the key properties of propyl oxo(phenyl)methanesulfonate?
propyl oxo(phenyl)methanesulfonate has a molecular weight of 228.27 g/mol, XLogP of 1.58, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for propyl oxo(phenyl)methanesulfonate is sourced from PubChem (CID 90936992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).