sodium;2-hydroxyethanesulfonic acid;prop-1-ene

C5H11NaO4S — CID 87500746

IUPACsodium;2-hydroxyethanesulfonic acid;prop-1-ene
SMILESC=C[CH2-].O=S(=O)(O)CCO.[Na+]
InChIInChI=1S/C3H5.C2H6O4S.Na/c1-3-2;3-1-2-7(4,5)6;/h3H,1-2H2;3H,1-2H2,(H,4,5,6);/q-1;;+1
InChIKeyGAAJTZLZTAWQOM-UHFFFAOYSA-N
MW190.20 g/mol
LogP-3.12
Rot. Bonds2

About sodium;2-hydroxyethanesulfonic acid;prop-1-ene

sodium;2-hydroxyethanesulfonic acid;prop-1-ene (PubChem CID 87500746) has the molecular formula C5H11NaO4S and a molecular weight of 190.20 g/mol. Its IUPAC name is sodium;2-hydroxyethanesulfonic acid;prop-1-ene.

Molecular Properties

Compound Namesodium;2-hydroxyethanesulfonic acid;prop-1-ene
PubChem CID87500746
Molecular FormulaC5H11NaO4S
Molecular Weight190.20 g/mol
Exact Mass190.03
IUPAC Namesodium;2-hydroxyethanesulfonic acid;prop-1-ene
SMILESC=C[CH2-].O=S(=O)(O)CCO.[Na+]
InChIInChI=1S/C3H5.C2H6O4S.Na/c1-3-2;3-1-2-7(4,5)6;/h3H,1-2H2;3H,1-2H2,(H,4,5,6);/q-1;;+1
InChIKeyGAAJTZLZTAWQOM-UHFFFAOYSA-N
XLogP-3.12
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.20
LogP ≤ 5-3.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

Allyloxy hydroxypropyl sulfonate
CID 87131397
3-Butene-2-sulfonic acid, 1-hydroxy-
CID 12080902
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
Prop-2-enoxy 1-hydroxypropane-1-sulfonate
CID 21884926
Prop-2-enyl 3-hydroxypropane-1-sulfonate
CID 22025796
Prop-2-enyl 2-hydroxypropane-1-sulfonate
CID 54204187
4-Hydroxybut-2-ene-1-sulfonic acid
CID 57052787
(E)-4-hydroxybut-3-ene-1-sulfonic acid
CID 57704061
(E)-1-hydroxybut-2-ene-1-sulfonic acid
CID 57704064
(E)-4-hydroxybut-2-ene-1-sulfonic acid
CID 57704079

Frequently Asked Questions

What is the IUPAC name of sodium;2-hydroxyethanesulfonic acid;prop-1-ene?
The IUPAC name of sodium;2-hydroxyethanesulfonic acid;prop-1-ene (CID 87500746) is sodium;2-hydroxyethanesulfonic acid;prop-1-ene.
What is the SMILES notation for sodium;2-hydroxyethanesulfonic acid;prop-1-ene?
The canonical SMILES for sodium;2-hydroxyethanesulfonic acid;prop-1-ene is C=C[CH2-].O=S(=O)(O)CCO.[Na+].
What is the InChIKey of sodium;2-hydroxyethanesulfonic acid;prop-1-ene?
The InChIKey is GAAJTZLZTAWQOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H5.C2H6O4S.Na/c1-3-2;3-1-2-7(4,5)6;/h3H,1-2H2;3H,1-2H2,(H,4,5,6);/q-1;;+1.
What are the key properties of sodium;2-hydroxyethanesulfonic acid;prop-1-ene?
sodium;2-hydroxyethanesulfonic acid;prop-1-ene has a molecular weight of 190.20 g/mol, XLogP of -3.12, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;2-hydroxyethanesulfonic acid;prop-1-ene is sourced from PubChem (CID 87500746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).