ethyl methylsulfonylformate

C4H8O4S — CID 57252269

IUPACethyl methylsulfonylformate
SMILESCCOC(=O)S(C)(=O)=O
InChIInChI=1S/C4H8O4S/c1-3-8-4(5)9(2,6)7/h3H2,1-2H3
InChIKeyXBIJWNRQRFHDDL-UHFFFAOYSA-N
MW152.17 g/mol
LogP0.19
Rot. Bonds1

About ethyl methylsulfonylformate

ethyl methylsulfonylformate (PubChem CID 57252269) has the molecular formula C4H8O4S and a molecular weight of 152.17 g/mol. Its IUPAC name is ethyl methylsulfonylformate.

Molecular Properties

Compound Nameethyl methylsulfonylformate
PubChem CID57252269
Molecular FormulaC4H8O4S
Molecular Weight152.17 g/mol
Exact Mass152.01
IUPAC Nameethyl methylsulfonylformate
SMILESCCOC(=O)S(C)(=O)=O
InChIInChI=1S/C4H8O4S/c1-3-8-4(5)9(2,6)7/h3H2,1-2H3
InChIKeyXBIJWNRQRFHDDL-UHFFFAOYSA-N
XLogP0.19
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500152.17
LogP ≤ 50.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl propanoate;methanesulfonic acid
CID 159764839
ethyl (sulfinylamino)sulfonylformate
CID 135077568
ethyl (2S)-2-methylsulfonylpropanoate
CID 93493008
ethyl N-amino-N-methylsulfonylcarbamate
CID 146507748
ethyl 3-methylsulfonylpropanoate
CID 58565961
O-ethylhydroxylamine;methanesulfonic acid
CID 172739815
ethyl 2-methyl-4-methylsulfonylhepta-2,3-dienoate
CID 102496918
ethyl prop-2-enoate;methanesulfonic acid
CID 159762482
ethyl carbamate
CID 21202847
ethyl carbamate
CID 161409576
CID 159370772
CID 159370772
CID 175796855
CID 175796855

Frequently Asked Questions

What is the IUPAC name of ethyl methylsulfonylformate?
The IUPAC name of ethyl methylsulfonylformate (CID 57252269) is ethyl methylsulfonylformate.
What is the SMILES notation for ethyl methylsulfonylformate?
The canonical SMILES for ethyl methylsulfonylformate is CCOC(=O)S(C)(=O)=O.
What is the InChIKey of ethyl methylsulfonylformate?
The InChIKey is XBIJWNRQRFHDDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H8O4S/c1-3-8-4(5)9(2,6)7/h3H2,1-2H3.
What are the key properties of ethyl methylsulfonylformate?
ethyl methylsulfonylformate has a molecular weight of 152.17 g/mol, XLogP of 0.19, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl methylsulfonylformate is sourced from PubChem (CID 57252269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).