sodium but-3-ene-1-sulfonate

C4H7NaO3S — CID 87275888

IUPACsodium but-3-ene-1-sulfonate
SMILESC=CCCS(=O)(=O)[O-].[Na+]
InChIInChI=1S/C4H8O3S.Na/c1-2-3-4-8(5,6)7;/h2H,1,3-4H2,(H,5,6,7);/q;+1/p-1
InChIKeyCLHCNMDWVLGXID-UHFFFAOYSA-M
MW158.15 g/mol
LogP-2.89
Rot. Bonds3

About sodium but-3-ene-1-sulfonate

sodium but-3-ene-1-sulfonate (PubChem CID 87275888) has the molecular formula C4H7NaO3S and a molecular weight of 158.15 g/mol. Its IUPAC name is sodium but-3-ene-1-sulfonate.

Molecular Properties

Compound Namesodium but-3-ene-1-sulfonate
PubChem CID87275888
Molecular FormulaC4H7NaO3S
Molecular Weight158.15 g/mol
Exact Mass158.00
IUPAC Namesodium but-3-ene-1-sulfonate
SMILESC=CCCS(=O)(=O)[O-].[Na+]
InChIInChI=1S/C4H8O3S.Na/c1-2-3-4-8(5,6)7;/h2H,1,3-4H2,(H,5,6,7);/q;+1/p-1
InChIKeyCLHCNMDWVLGXID-UHFFFAOYSA-M
XLogP-2.89
TPSA57.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
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

azanium hex-5-ene-1-sulfonate
CID 155661740
ethane-1,2-disulfonate;silver
CID 87079782
sodium;ethene;prop-2-ene-1-sulfonate
CID 174838535
4-ethylsulfonylbut-1-ene
CID 57039328
disodium;buta-1,3-diene;sulfate
CID 175307386
dilithium;ethane-1,2-disulfonate
CID 87246309
azanium 2-undec-10-enoyloxyethanesulfonate
CID 3022628
propane-1,3-disulfonate;silver
CID 87079724
sodium;3-oxopent-4-ene-1-sulfonate;hydrate
CID 139606529
strontium ethane-1,2-disulfonate
CID 87366284
3-prop-2-enoxypropane-1-sulfonate
CID 3556888
sodium 3-hydroxy-3-prop-2-enoxypropane-1-sulfonate
CID 87510580

Frequently Asked Questions

What is the IUPAC name of sodium but-3-ene-1-sulfonate?
The IUPAC name of sodium but-3-ene-1-sulfonate (CID 87275888) is sodium but-3-ene-1-sulfonate.
What is the SMILES notation for sodium but-3-ene-1-sulfonate?
The canonical SMILES for sodium but-3-ene-1-sulfonate is C=CCCS(=O)(=O)[O-].[Na+].
What is the InChIKey of sodium but-3-ene-1-sulfonate?
The InChIKey is CLHCNMDWVLGXID-UHFFFAOYSA-M. The full InChI is InChI=1S/C4H8O3S.Na/c1-2-3-4-8(5,6)7;/h2H,1,3-4H2,(H,5,6,7);/q;+1/p-1.
What are the key properties of sodium but-3-ene-1-sulfonate?
sodium but-3-ene-1-sulfonate has a molecular weight of 158.15 g/mol, XLogP of -2.89, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for sodium but-3-ene-1-sulfonate is sourced from PubChem (CID 87275888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).