2-[2-(2-methylprop-2-enoyloxy)ethylsulfonyl]acetate

C8H11O6S- — CID 23391439

IUPAC2-[2-(2-methylprop-2-enoyloxy)ethylsulfonyl]acetate
SMILESC=C(C)C(=O)OCCS(=O)(=O)CC(=O)[O-]
InChIInChI=1S/C8H12O6S/c1-6(2)8(11)14-3-4-15(12,13)5-7(9)10/h1,3-5H2,2H3,(H,9,10)/p-1
InChIKeyPSQYZRBUCUBBAF-UHFFFAOYSA-M
MW235.24 g/mol
LogP-1.73
Rot. Bonds6

About 2-[2-(2-methylprop-2-enoyloxy)ethylsulfonyl]acetate

2-[2-(2-methylprop-2-enoyloxy)ethylsulfonyl]acetate (PubChem CID 23391439) has the molecular formula C8H11O6S- and a molecular weight of 235.24 g/mol. Its IUPAC name is 2-[2-(2-methylprop-2-enoyloxy)ethylsulfonyl]acetate.

Molecular Properties

Compound Name2-[2-(2-methylprop-2-enoyloxy)ethylsulfonyl]acetate
PubChem CID23391439
Molecular FormulaC8H11O6S-
Molecular Weight235.24 g/mol
Exact Mass235.03
IUPAC Name2-[2-(2-methylprop-2-enoyloxy)ethylsulfonyl]acetate
SMILESC=C(C)C(=O)OCCS(=O)(=O)CC(=O)[O-]
InChIInChI=1S/C8H12O6S/c1-6(2)8(11)14-3-4-15(12,13)5-7(9)10/h1,3-5H2,2H3,(H,9,10)/p-1
InChIKeyPSQYZRBUCUBBAF-UHFFFAOYSA-M
XLogP-1.73
TPSA100.57 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.24
LogP ≤ 5-1.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(2-methylprop-2-enoyloxy)ethylsulfonyl]acetate?
The IUPAC name of 2-[2-(2-methylprop-2-enoyloxy)ethylsulfonyl]acetate (CID 23391439) is 2-[2-(2-methylprop-2-enoyloxy)ethylsulfonyl]acetate.
What is the SMILES notation for 2-[2-(2-methylprop-2-enoyloxy)ethylsulfonyl]acetate?
The canonical SMILES for 2-[2-(2-methylprop-2-enoyloxy)ethylsulfonyl]acetate is C=C(C)C(=O)OCCS(=O)(=O)CC(=O)[O-].
What is the InChIKey of 2-[2-(2-methylprop-2-enoyloxy)ethylsulfonyl]acetate?
The InChIKey is PSQYZRBUCUBBAF-UHFFFAOYSA-M. The full InChI is InChI=1S/C8H12O6S/c1-6(2)8(11)14-3-4-15(12,13)5-7(9)10/h1,3-5H2,2H3,(H,9,10)/p-1.
What are the key properties of 2-[2-(2-methylprop-2-enoyloxy)ethylsulfonyl]acetate?
2-[2-(2-methylprop-2-enoyloxy)ethylsulfonyl]acetate has a molecular weight of 235.24 g/mol, XLogP of -1.73, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2-methylprop-2-enoyloxy)ethylsulfonyl]acetate is sourced from PubChem (CID 23391439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).