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

C7H11NaO5S — CID 23672218

IUPACsodium 1-(2-methylprop-2-enoyloxy)propane-1-sulfonate
SMILESC=C(C)C(=O)OC(CC)S(=O)(=O)[O-].[Na+]
InChIInChI=1S/C7H12O5S.Na/c1-4-6(13(9,10)11)12-7(8)5(2)3;/h6H,2,4H2,1,3H3,(H,9,10,11);/q;+1/p-1
InChIKeyMPZOHUNWLLZCNY-UHFFFAOYSA-M
MW230.22 g/mol
LogP-2.61
Rot. Bonds4

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

sodium 1-(2-methylprop-2-enoyloxy)propane-1-sulfonate (PubChem CID 23672218) has the molecular formula C7H11NaO5S and a molecular weight of 230.22 g/mol. Its IUPAC name is sodium 1-(2-methylprop-2-enoyloxy)propane-1-sulfonate.

Molecular Properties

Compound Namesodium 1-(2-methylprop-2-enoyloxy)propane-1-sulfonate
PubChem CID23672218
Molecular FormulaC7H11NaO5S
Molecular Weight230.22 g/mol
Exact Mass230.02
IUPAC Namesodium 1-(2-methylprop-2-enoyloxy)propane-1-sulfonate
SMILESC=C(C)C(=O)OC(CC)S(=O)(=O)[O-].[Na+]
InChIInChI=1S/C7H12O5S.Na/c1-4-6(13(9,10)11)12-7(8)5(2)3;/h6H,2,4H2,1,3H3,(H,9,10,11);/q;+1/p-1
InChIKeyMPZOHUNWLLZCNY-UHFFFAOYSA-M
XLogP-2.61
TPSA83.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.22
LogP ≤ 5-2.61
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 1-(2-methylprop-2-enoyloxy)propane-1-sulfonate?
The IUPAC name of sodium 1-(2-methylprop-2-enoyloxy)propane-1-sulfonate (CID 23672218) is sodium 1-(2-methylprop-2-enoyloxy)propane-1-sulfonate.
What is the SMILES notation for sodium 1-(2-methylprop-2-enoyloxy)propane-1-sulfonate?
The canonical SMILES for sodium 1-(2-methylprop-2-enoyloxy)propane-1-sulfonate is C=C(C)C(=O)OC(CC)S(=O)(=O)[O-].[Na+].
What is the InChIKey of sodium 1-(2-methylprop-2-enoyloxy)propane-1-sulfonate?
The InChIKey is MPZOHUNWLLZCNY-UHFFFAOYSA-M. The full InChI is InChI=1S/C7H12O5S.Na/c1-4-6(13(9,10)11)12-7(8)5(2)3;/h6H,2,4H2,1,3H3,(H,9,10,11);/q;+1/p-1.
What are the key properties of sodium 1-(2-methylprop-2-enoyloxy)propane-1-sulfonate?
sodium 1-(2-methylprop-2-enoyloxy)propane-1-sulfonate has a molecular weight of 230.22 g/mol, XLogP of -2.61, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 1-(2-methylprop-2-enoyloxy)propane-1-sulfonate is sourced from PubChem (CID 23672218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).