sodium 3-prop-2-enoyloxypropane-1-sulfonate

C6H9NaO5S — CID 23672304

IUPACsodium 3-prop-2-enoyloxypropane-1-sulfonate
SMILESC=CC(=O)OCCCS(=O)(=O)[O-].[Na+]
InChIInChI=1S/C6H10O5S.Na/c1-2-6(7)11-4-3-5-12(8,9)10;/h2H,1,3-5H2,(H,8,9,10);/q;+1/p-1
InChIKeyLDYPJGUPKKJBIB-UHFFFAOYSA-M
MW216.19 g/mol
LogP-3.35
Rot. Bonds5

About sodium 3-prop-2-enoyloxypropane-1-sulfonate

sodium 3-prop-2-enoyloxypropane-1-sulfonate (PubChem CID 23672304) has the molecular formula C6H9NaO5S and a molecular weight of 216.19 g/mol. Its IUPAC name is sodium 3-prop-2-enoyloxypropane-1-sulfonate.

Molecular Properties

Compound Namesodium 3-prop-2-enoyloxypropane-1-sulfonate
PubChem CID23672304
Molecular FormulaC6H9NaO5S
Molecular Weight216.19 g/mol
Exact Mass216.01
IUPAC Namesodium 3-prop-2-enoyloxypropane-1-sulfonate
SMILESC=CC(=O)OCCCS(=O)(=O)[O-].[Na+]
InChIInChI=1S/C6H10O5S.Na/c1-2-6(7)11-4-3-5-12(8,9)10;/h2H,1,3-5H2,(H,8,9,10);/q;+1/p-1
InChIKeyLDYPJGUPKKJBIB-UHFFFAOYSA-M
XLogP-3.35
TPSA83.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
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': '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-prop-2-enoyloxypropane-1-sulfonate?
The IUPAC name of sodium 3-prop-2-enoyloxypropane-1-sulfonate (CID 23672304) is sodium 3-prop-2-enoyloxypropane-1-sulfonate.
What is the SMILES notation for sodium 3-prop-2-enoyloxypropane-1-sulfonate?
The canonical SMILES for sodium 3-prop-2-enoyloxypropane-1-sulfonate is C=CC(=O)OCCCS(=O)(=O)[O-].[Na+].
What is the InChIKey of sodium 3-prop-2-enoyloxypropane-1-sulfonate?
The InChIKey is LDYPJGUPKKJBIB-UHFFFAOYSA-M. The full InChI is InChI=1S/C6H10O5S.Na/c1-2-6(7)11-4-3-5-12(8,9)10;/h2H,1,3-5H2,(H,8,9,10);/q;+1/p-1.
What are the key properties of sodium 3-prop-2-enoyloxypropane-1-sulfonate?
sodium 3-prop-2-enoyloxypropane-1-sulfonate has a molecular weight of 216.19 g/mol, XLogP of -3.35, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 3-prop-2-enoyloxypropane-1-sulfonate is sourced from PubChem (CID 23672304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).