sodium 2-(but-3-enylamino)ethanesulfonate

C6H12NNaO3S — CID 88515787

IUPACsodium 2-(but-3-enylamino)ethanesulfonate
SMILESC=CCCNCCS(=O)(=O)[O-].[Na+]
InChIInChI=1S/C6H13NO3S.Na/c1-2-3-4-7-5-6-11(8,9)10;/h2,7H,1,3-6H2,(H,8,9,10);/q;+1/p-1
InChIKeyDVUOJGPYUBLDNU-UHFFFAOYSA-M
MW201.22 g/mol
LogP-3.30
Rot. Bonds6

About sodium 2-(but-3-enylamino)ethanesulfonate

sodium 2-(but-3-enylamino)ethanesulfonate (PubChem CID 88515787) has the molecular formula C6H12NNaO3S and a molecular weight of 201.22 g/mol. Its IUPAC name is sodium 2-(but-3-enylamino)ethanesulfonate.

Molecular Properties

Compound Namesodium 2-(but-3-enylamino)ethanesulfonate
PubChem CID88515787
Molecular FormulaC6H12NNaO3S
Molecular Weight201.22 g/mol
Exact Mass201.04
IUPAC Namesodium 2-(but-3-enylamino)ethanesulfonate
SMILESC=CCCNCCS(=O)(=O)[O-].[Na+]
InChIInChI=1S/C6H13NO3S.Na/c1-2-3-4-7-5-6-11(8,9)10;/h2,7H,1,3-6H2,(H,8,9,10);/q;+1/p-1
InChIKeyDVUOJGPYUBLDNU-UHFFFAOYSA-M
XLogP-3.30
TPSA69.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.22
LogP ≤ 5-3.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', '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 2-(but-3-enylamino)ethanesulfonate?
The IUPAC name of sodium 2-(but-3-enylamino)ethanesulfonate (CID 88515787) is sodium 2-(but-3-enylamino)ethanesulfonate.
What is the SMILES notation for sodium 2-(but-3-enylamino)ethanesulfonate?
The canonical SMILES for sodium 2-(but-3-enylamino)ethanesulfonate is C=CCCNCCS(=O)(=O)[O-].[Na+].
What is the InChIKey of sodium 2-(but-3-enylamino)ethanesulfonate?
The InChIKey is DVUOJGPYUBLDNU-UHFFFAOYSA-M. The full InChI is InChI=1S/C6H13NO3S.Na/c1-2-3-4-7-5-6-11(8,9)10;/h2,7H,1,3-6H2,(H,8,9,10);/q;+1/p-1.
What are the key properties of sodium 2-(but-3-enylamino)ethanesulfonate?
sodium 2-(but-3-enylamino)ethanesulfonate has a molecular weight of 201.22 g/mol, XLogP of -3.30, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 2-(but-3-enylamino)ethanesulfonate is sourced from PubChem (CID 88515787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).