sodium (E)-3-hydroxyprop-2-ene-1-sulfonate

C3H5NaO4S — CID 87228579

IUPACsodium (E)-3-hydroxyprop-2-ene-1-sulfonate
SMILESO=S(=O)([O-])C/C=C/O.[Na+]
InChIInChI=1S/C3H6O4S.Na/c4-2-1-3-8(5,6)7;/h1-2,4H,3H2,(H,5,6,7);/q;+1/p-1/b2-1+;
InChIKeyRVLHDDFWZQOGSE-TYYBGVCCSA-M
MW160.13 g/mol
LogP-3.39
Rot. Bonds2

About sodium (E)-3-hydroxyprop-2-ene-1-sulfonate

sodium (E)-3-hydroxyprop-2-ene-1-sulfonate (PubChem CID 87228579) has the molecular formula C3H5NaO4S and a molecular weight of 160.13 g/mol. Its IUPAC name is sodium (E)-3-hydroxyprop-2-ene-1-sulfonate.

Molecular Properties

Compound Namesodium (E)-3-hydroxyprop-2-ene-1-sulfonate
PubChem CID87228579
Molecular FormulaC3H5NaO4S
Molecular Weight160.13 g/mol
Exact Mass159.98
IUPAC Namesodium (E)-3-hydroxyprop-2-ene-1-sulfonate
SMILESO=S(=O)([O-])C/C=C/O.[Na+]
InChIInChI=1S/C3H6O4S.Na/c4-2-1-3-8(5,6)7;/h1-2,4H,3H2,(H,5,6,7);/q;+1/p-1/b2-1+;
InChIKeyRVLHDDFWZQOGSE-TYYBGVCCSA-M
XLogP-3.39
TPSA77.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500160.13
LogP ≤ 5-3.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

Prop-2-enyl 2-hydroxyethanesulfonate
CID 18386425
1-Hydroxyprop-2-ene-1-sulfonic acid
CID 18539713
Sodium 1-hydroxyprop-2-ene-1-sulfonate
CID 20689591
(E)-3-hydroxyprop-1-ene-1-sulfonate
CID 57704068
1-Hydroxyprop-2-ene-1-sulfonate
CID 57704093
(E)-4-hydroxybut-3-ene-1-sulfonate
CID 57817179
3-Hydroxyprop-2-ene-1-sulfonamide
CID 68436076
sodium;2-hydroxyethanesulfonate;2H-oxete
CID 87391901
Sodium;2-hydroxyethanesulfonic acid;prop-1-ene
CID 87500746
Sodium;3-hydroxypropane-1-sulfonic acid;prop-1-ene
CID 129132595
3-Hydroxyprop-2-ene-1-sulfonic acid
CID 139951185
Prop-1-enyl 3-hydroxypropane-1-sulfonate
CID 141302391

Frequently Asked Questions

What is the IUPAC name of sodium (E)-3-hydroxyprop-2-ene-1-sulfonate?
The IUPAC name of sodium (E)-3-hydroxyprop-2-ene-1-sulfonate (CID 87228579) is sodium (E)-3-hydroxyprop-2-ene-1-sulfonate.
What is the SMILES notation for sodium (E)-3-hydroxyprop-2-ene-1-sulfonate?
The canonical SMILES for sodium (E)-3-hydroxyprop-2-ene-1-sulfonate is O=S(=O)([O-])C/C=C/O.[Na+].
What is the InChIKey of sodium (E)-3-hydroxyprop-2-ene-1-sulfonate?
The InChIKey is RVLHDDFWZQOGSE-TYYBGVCCSA-M. The full InChI is InChI=1S/C3H6O4S.Na/c4-2-1-3-8(5,6)7;/h1-2,4H,3H2,(H,5,6,7);/q;+1/p-1/b2-1+;.
What are the key properties of sodium (E)-3-hydroxyprop-2-ene-1-sulfonate?
sodium (E)-3-hydroxyprop-2-ene-1-sulfonate has a molecular weight of 160.13 g/mol, XLogP of -3.39, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sodium (E)-3-hydroxyprop-2-ene-1-sulfonate is sourced from PubChem (CID 87228579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).