sodium 2-(2-methylprop-2-enoyloxy)ethanesulfonate

C6H9NaO5S — CID 23678855

IUPACsodium 2-(2-methylprop-2-enoyloxy)ethanesulfonate
SMILESC=C(C)C(=O)OCCS(=O)(=O)[O-].[Na+]
InChIInChI=1S/C6H10O5S.Na/c1-5(2)6(7)11-3-4-12(8,9)10;/h1,3-4H2,2H3,(H,8,9,10);/q;+1/p-1
InChIKeyDEWNCLAWVNEDHG-UHFFFAOYSA-M
MW216.19 g/mol
LogP-3.35
Rot. Bonds4

About sodium 2-(2-methylprop-2-enoyloxy)ethanesulfonate

sodium 2-(2-methylprop-2-enoyloxy)ethanesulfonate (PubChem CID 23678855) has the molecular formula C6H9NaO5S and a molecular weight of 216.19 g/mol. Its IUPAC name is sodium 2-(2-methylprop-2-enoyloxy)ethanesulfonate.

Molecular Properties

Compound Namesodium 2-(2-methylprop-2-enoyloxy)ethanesulfonate
PubChem CID23678855
Molecular FormulaC6H9NaO5S
Molecular Weight216.19 g/mol
Exact Mass216.01
IUPAC Namesodium 2-(2-methylprop-2-enoyloxy)ethanesulfonate
SMILESC=C(C)C(=O)OCCS(=O)(=O)[O-].[Na+]
InChIInChI=1S/C6H10O5S.Na/c1-5(2)6(7)11-3-4-12(8,9)10;/h1,3-4H2,2H3,(H,8,9,10);/q;+1/p-1
InChIKeyDEWNCLAWVNEDHG-UHFFFAOYSA-M
XLogP-3.35
TPSA83.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.19
LogP ≤ 5-3.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of sodium 2-(2-methylprop-2-enoyloxy)ethanesulfonate?
The IUPAC name of sodium 2-(2-methylprop-2-enoyloxy)ethanesulfonate (CID 23678855) is sodium 2-(2-methylprop-2-enoyloxy)ethanesulfonate.
What is the SMILES notation for sodium 2-(2-methylprop-2-enoyloxy)ethanesulfonate?
The canonical SMILES for sodium 2-(2-methylprop-2-enoyloxy)ethanesulfonate is C=C(C)C(=O)OCCS(=O)(=O)[O-].[Na+].
What is the InChIKey of sodium 2-(2-methylprop-2-enoyloxy)ethanesulfonate?
The InChIKey is DEWNCLAWVNEDHG-UHFFFAOYSA-M. The full InChI is InChI=1S/C6H10O5S.Na/c1-5(2)6(7)11-3-4-12(8,9)10;/h1,3-4H2,2H3,(H,8,9,10);/q;+1/p-1.
What are the key properties of sodium 2-(2-methylprop-2-enoyloxy)ethanesulfonate?
sodium 2-(2-methylprop-2-enoyloxy)ethanesulfonate has a molecular weight of 216.19 g/mol, XLogP of -3.35, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 2-(2-methylprop-2-enoyloxy)ethanesulfonate is sourced from PubChem (CID 23678855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).