sodium (E)-but-2-ene-1-sulfonate

C4H7NaO3S — CID 23715062

IUPACsodium (E)-but-2-ene-1-sulfonate
SMILESC/C=C/CS(=O)(=O)[O-].[Na+]
InChIInChI=1S/C4H8O3S.Na/c1-2-3-4-8(5,6)7;/h2-3H,4H2,1H3,(H,5,6,7);/q;+1/p-1/b3-2+;
InChIKeyAIDWMELCBZUXNK-SQQVDAMQSA-M
MW158.15 g/mol
LogP-2.89
Rot. Bonds2

About sodium (E)-but-2-ene-1-sulfonate

sodium (E)-but-2-ene-1-sulfonate (PubChem CID 23715062) has the molecular formula C4H7NaO3S and a molecular weight of 158.15 g/mol. Its IUPAC name is sodium (E)-but-2-ene-1-sulfonate.

Molecular Properties

Compound Namesodium (E)-but-2-ene-1-sulfonate
PubChem CID23715062
Molecular FormulaC4H7NaO3S
Molecular Weight158.15 g/mol
Exact Mass158.00
IUPAC Namesodium (E)-but-2-ene-1-sulfonate
SMILESC/C=C/CS(=O)(=O)[O-].[Na+]
InChIInChI=1S/C4H8O3S.Na/c1-2-3-4-8(5,6)7;/h2-3H,4H2,1H3,(H,5,6,7);/q;+1/p-1/b3-2+;
InChIKeyAIDWMELCBZUXNK-SQQVDAMQSA-M
XLogP-2.89
TPSA57.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500158.15
LogP ≤ 5-2.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

Sodium 2-propene-1-sulfonate
CID 23690996
Sodium prop-2-ene-1-sulfinate
CID 20589136
Sodium but-3-ene-1-sulfonate
CID 87275888
(E)-but-2-ene-1-sulfonic acid
CID 12712111
Sodium but-2-ene-1-sulfonate
CID 74089302
2-Propene-1-sulfonic acid, ion(1-)
CID 4447605
1-Methanesulfonyl-trans-2-butene
CID 15270286
But-2-ene-1-sulfonyl chloride
CID 15853283
Sodium propylene sulfonate
CID 23693599
Sodium but-3-ene-2-sulfonate
CID 23679939
Sodium 3-chlorobut-2-ene-1-sulphonate
CID 23692767
Sodium but-1-ene-1-sulfonate
CID 74083128

Frequently Asked Questions

What is the IUPAC name of sodium (E)-but-2-ene-1-sulfonate?
The IUPAC name of sodium (E)-but-2-ene-1-sulfonate (CID 23715062) is sodium (E)-but-2-ene-1-sulfonate.
What is the SMILES notation for sodium (E)-but-2-ene-1-sulfonate?
The canonical SMILES for sodium (E)-but-2-ene-1-sulfonate is C/C=C/CS(=O)(=O)[O-].[Na+].
What is the InChIKey of sodium (E)-but-2-ene-1-sulfonate?
The InChIKey is AIDWMELCBZUXNK-SQQVDAMQSA-M. The full InChI is InChI=1S/C4H8O3S.Na/c1-2-3-4-8(5,6)7;/h2-3H,4H2,1H3,(H,5,6,7);/q;+1/p-1/b3-2+;.
What are the key properties of sodium (E)-but-2-ene-1-sulfonate?
sodium (E)-but-2-ene-1-sulfonate has a molecular weight of 158.15 g/mol, XLogP of -2.89, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for sodium (E)-but-2-ene-1-sulfonate is sourced from PubChem (CID 23715062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).