sodium 3-(2-methylprop-2-enoyloxy)propane-1-sulfonate

C7H11NaO5S — CID 23664292

IUPACsodium 3-(2-methylprop-2-enoyloxy)propane-1-sulfonate
SMILESC=C(C)C(=O)OCCCS(=O)(=O)[O-].[Na+]
InChIInChI=1S/C7H12O5S.Na/c1-6(2)7(8)12-4-3-5-13(9,10)11;/h1,3-5H2,2H3,(H,9,10,11);/q;+1/p-1
InChIKeyQGRSLAYMCFPMHW-UHFFFAOYSA-M
MW230.22 g/mol
LogP-2.95
Rot. Bonds5

About sodium 3-(2-methylprop-2-enoyloxy)propane-1-sulfonate

sodium 3-(2-methylprop-2-enoyloxy)propane-1-sulfonate (PubChem CID 23664292) has the molecular formula C7H11NaO5S and a molecular weight of 230.22 g/mol. Its IUPAC name is sodium 3-(2-methylprop-2-enoyloxy)propane-1-sulfonate.

Molecular Properties

Compound Namesodium 3-(2-methylprop-2-enoyloxy)propane-1-sulfonate
PubChem CID23664292
Molecular FormulaC7H11NaO5S
Molecular Weight230.22 g/mol
Exact Mass230.02
IUPAC Namesodium 3-(2-methylprop-2-enoyloxy)propane-1-sulfonate
SMILESC=C(C)C(=O)OCCCS(=O)(=O)[O-].[Na+]
InChIInChI=1S/C7H12O5S.Na/c1-6(2)7(8)12-4-3-5-13(9,10)11;/h1,3-5H2,2H3,(H,9,10,11);/q;+1/p-1
InChIKeyQGRSLAYMCFPMHW-UHFFFAOYSA-M
XLogP-2.95
TPSA83.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.22
LogP ≤ 5-2.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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 3-(2-methylprop-2-enoyloxy)propane-1-sulfonate?
The IUPAC name of sodium 3-(2-methylprop-2-enoyloxy)propane-1-sulfonate (CID 23664292) is sodium 3-(2-methylprop-2-enoyloxy)propane-1-sulfonate.
What is the SMILES notation for sodium 3-(2-methylprop-2-enoyloxy)propane-1-sulfonate?
The canonical SMILES for sodium 3-(2-methylprop-2-enoyloxy)propane-1-sulfonate is C=C(C)C(=O)OCCCS(=O)(=O)[O-].[Na+].
What is the InChIKey of sodium 3-(2-methylprop-2-enoyloxy)propane-1-sulfonate?
The InChIKey is QGRSLAYMCFPMHW-UHFFFAOYSA-M. The full InChI is InChI=1S/C7H12O5S.Na/c1-6(2)7(8)12-4-3-5-13(9,10)11;/h1,3-5H2,2H3,(H,9,10,11);/q;+1/p-1.
What are the key properties of sodium 3-(2-methylprop-2-enoyloxy)propane-1-sulfonate?
sodium 3-(2-methylprop-2-enoyloxy)propane-1-sulfonate has a molecular weight of 230.22 g/mol, XLogP of -2.95, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 3-(2-methylprop-2-enoyloxy)propane-1-sulfonate is sourced from PubChem (CID 23664292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).