tert-butyl 1-oxoprop-2-ene-1-sulfonate

C7H12O4S — CID 141377437

IUPACtert-butyl 1-oxoprop-2-ene-1-sulfonate
SMILESC=CC(=O)S(=O)(=O)OC(C)(C)C
InChIInChI=1S/C7H12O4S/c1-5-6(8)12(9,10)11-7(2,3)4/h5H,1H2,2-4H3
InChIKeyICGSOYWJGDRPEF-UHFFFAOYSA-N
MW192.24 g/mol
LogP0.84
Rot. Bonds2

About tert-butyl 1-oxoprop-2-ene-1-sulfonate

tert-butyl 1-oxoprop-2-ene-1-sulfonate (PubChem CID 141377437) has the molecular formula C7H12O4S and a molecular weight of 192.24 g/mol. Its IUPAC name is tert-butyl 1-oxoprop-2-ene-1-sulfonate.

Molecular Properties

Compound Nametert-butyl 1-oxoprop-2-ene-1-sulfonate
PubChem CID141377437
Molecular FormulaC7H12O4S
Molecular Weight192.24 g/mol
Exact Mass192.05
IUPAC Nametert-butyl 1-oxoprop-2-ene-1-sulfonate
SMILESC=CC(=O)S(=O)(=O)OC(C)(C)C
InChIInChI=1S/C7H12O4S/c1-5-6(8)12(9,10)11-7(2,3)4/h5H,1H2,2-4H3
InChIKeyICGSOYWJGDRPEF-UHFFFAOYSA-N
XLogP0.84
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.24
LogP ≤ 50.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

Analyze tert-butyl 1-oxoprop-2-ene-1-sulfonate 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

sulfanyl 1-oxoprop-2-ene-1-sulfonate
CID 152566447
tert-butyl prop-2-enoate;palladium;sulfuric acid
CID 174893480
2-hydroperoxy-2-methylpropane;prop-2-enoic acid
CID 158563698
sodium;azane;tert-butyl hydrogen sulfate;hydride
CID 173398324
tert-butyl prop-2-enoate
CID 158231977
tert-butyl prop-2-enoate;methanol
CID 174833528
2-methyl-3-oxopent-4-ene-2-sulfonic acid
CID 140997658
potassium;tert-butyl prop-2-enoate;hydride
CID 174867410
tert-butyl prop-2-enoate;2-methylpropan-2-ol
CID 157277842
bis[2-methyl-1-(prop-2-enoylamino)propan-2-yl] sulfate
CID 174730556
tert-butyl prop-2-enoate;cycloicosane
CID 174934602
tert-butyl prop-2-enoate;cyclopentatetracontane
CID 174869509

Frequently Asked Questions

What is the IUPAC name of tert-butyl 1-oxoprop-2-ene-1-sulfonate?
The IUPAC name of tert-butyl 1-oxoprop-2-ene-1-sulfonate (CID 141377437) is tert-butyl 1-oxoprop-2-ene-1-sulfonate.
What is the SMILES notation for tert-butyl 1-oxoprop-2-ene-1-sulfonate?
The canonical SMILES for tert-butyl 1-oxoprop-2-ene-1-sulfonate is C=CC(=O)S(=O)(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 1-oxoprop-2-ene-1-sulfonate?
The InChIKey is ICGSOYWJGDRPEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12O4S/c1-5-6(8)12(9,10)11-7(2,3)4/h5H,1H2,2-4H3.
What are the key properties of tert-butyl 1-oxoprop-2-ene-1-sulfonate?
tert-butyl 1-oxoprop-2-ene-1-sulfonate has a molecular weight of 192.24 g/mol, XLogP of 0.84, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 1-oxoprop-2-ene-1-sulfonate is sourced from PubChem (CID 141377437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).