2-[3-(2-methylprop-2-enoyloxy)propylsulfonyl]acetate

C9H13O6S- — CID 23561523

IUPAC2-[3-(2-methylprop-2-enoyloxy)propylsulfonyl]acetate
SMILESC=C(C)C(=O)OCCCS(=O)(=O)CC(=O)[O-]
InChIInChI=1S/C9H14O6S/c1-7(2)9(12)15-4-3-5-16(13,14)6-8(10)11/h1,3-6H2,2H3,(H,10,11)/p-1
InChIKeyGLTWMQQVGNPQNT-UHFFFAOYSA-M
MW249.26 g/mol
LogP-1.34
Rot. Bonds7

About 2-[3-(2-methylprop-2-enoyloxy)propylsulfonyl]acetate

2-[3-(2-methylprop-2-enoyloxy)propylsulfonyl]acetate (PubChem CID 23561523) has the molecular formula C9H13O6S- and a molecular weight of 249.26 g/mol. Its IUPAC name is 2-[3-(2-methylprop-2-enoyloxy)propylsulfonyl]acetate.

Molecular Properties

Compound Name2-[3-(2-methylprop-2-enoyloxy)propylsulfonyl]acetate
PubChem CID23561523
Molecular FormulaC9H13O6S-
Molecular Weight249.26 g/mol
Exact Mass249.04
IUPAC Name2-[3-(2-methylprop-2-enoyloxy)propylsulfonyl]acetate
SMILESC=C(C)C(=O)OCCCS(=O)(=O)CC(=O)[O-]
InChIInChI=1S/C9H14O6S/c1-7(2)9(12)15-4-3-5-16(13,14)6-8(10)11/h1,3-6H2,2H3,(H,10,11)/p-1
InChIKeyGLTWMQQVGNPQNT-UHFFFAOYSA-M
XLogP-1.34
TPSA100.57 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.26
LogP ≤ 5-1.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(2-methylprop-2-enoyloxy)propylsulfonyl]acetate?
The IUPAC name of 2-[3-(2-methylprop-2-enoyloxy)propylsulfonyl]acetate (CID 23561523) is 2-[3-(2-methylprop-2-enoyloxy)propylsulfonyl]acetate.
What is the SMILES notation for 2-[3-(2-methylprop-2-enoyloxy)propylsulfonyl]acetate?
The canonical SMILES for 2-[3-(2-methylprop-2-enoyloxy)propylsulfonyl]acetate is C=C(C)C(=O)OCCCS(=O)(=O)CC(=O)[O-].
What is the InChIKey of 2-[3-(2-methylprop-2-enoyloxy)propylsulfonyl]acetate?
The InChIKey is GLTWMQQVGNPQNT-UHFFFAOYSA-M. The full InChI is InChI=1S/C9H14O6S/c1-7(2)9(12)15-4-3-5-16(13,14)6-8(10)11/h1,3-6H2,2H3,(H,10,11)/p-1.
What are the key properties of 2-[3-(2-methylprop-2-enoyloxy)propylsulfonyl]acetate?
2-[3-(2-methylprop-2-enoyloxy)propylsulfonyl]acetate has a molecular weight of 249.26 g/mol, XLogP of -1.34, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(2-methylprop-2-enoyloxy)propylsulfonyl]acetate is sourced from PubChem (CID 23561523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).