sodium 2-[[(E)-octadec-1-enyl]sulfonylamino]acetate

C20H38NNaO4S — CID 101284732

IUPACsodium 2-[[(E)-octadec-1-enyl]sulfonylamino]acetate
SMILESCCCCCCCCCCCCCCCC/C=C/S(=O)(=O)NCC(=O)[O-].[Na+]
InChIInChI=1S/C20H39NO4S.Na/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-26(24,25)21-19-20(22)23;/h17-18,21H,2-16,19H2,1H3,(H,22,23);/q;+1/p-1/b18-17+;
InChIKeyOJRQCTLSKJOIHO-ZAGWXBKKSA-M
MW411.58 g/mol
LogP1.04
Rot. Bonds19

About sodium 2-[[(E)-octadec-1-enyl]sulfonylamino]acetate

sodium 2-[[(E)-octadec-1-enyl]sulfonylamino]acetate (PubChem CID 101284732) has the molecular formula C20H38NNaO4S and a molecular weight of 411.58 g/mol. Its IUPAC name is sodium 2-[[(E)-octadec-1-enyl]sulfonylamino]acetate.

Molecular Properties

Compound Namesodium 2-[[(E)-octadec-1-enyl]sulfonylamino]acetate
PubChem CID101284732
Molecular FormulaC20H38NNaO4S
Molecular Weight411.58 g/mol
Exact Mass411.24
IUPAC Namesodium 2-[[(E)-octadec-1-enyl]sulfonylamino]acetate
SMILESCCCCCCCCCCCCCCCC/C=C/S(=O)(=O)NCC(=O)[O-].[Na+]
InChIInChI=1S/C20H39NO4S.Na/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-26(24,25)21-19-20(22)23;/h17-18,21H,2-16,19H2,1H3,(H,22,23);/q;+1/p-1/b18-17+;
InChIKeyOJRQCTLSKJOIHO-ZAGWXBKKSA-M
XLogP1.04
TPSA86.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds19
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.58
LogP ≤ 51.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

sodium 2-[[(E)-icos-1-enyl]sulfonylamino]acetate
CID 101284736
potassium 2-[[(E)-dec-1-enyl]sulfonylamino]acetate
CID 101284764
calcium bis(2-[[(E)-docos-1-enyl]sulfonylamino]acetate)
CID 101284810
sodium 3-[[(E)-pentadec-1-enyl]sulfonylamino]propanoate
CID 101284854
sodium 3-[[(E)-heptadec-1-enyl]sulfonylamino]propanoate
CID 101284858
potassium 3-[[(E)-hexadec-1-enyl]sulfonylamino]propanoate
CID 101285250
calcium bis(3-[[(E)-nonadec-1-enyl]sulfonylamino]propanoate)
CID 101285287
sodium 2-(nonadecylsulfonylamino)acetate
CID 101284691
sodium 2-(heptadecylsulfonylamino)acetate
CID 101284688
sodium (Z)-octadec-1-ene-1-sulfonate
CID 23695355
2-(2-hexadec-1-enylsulfonylhydrazinyl)acetic acid
CID 57249983
lithium (Z)-octadec-9-enoate
CID 23673654

Frequently Asked Questions

What is the IUPAC name of sodium 2-[[(E)-octadec-1-enyl]sulfonylamino]acetate?
The IUPAC name of sodium 2-[[(E)-octadec-1-enyl]sulfonylamino]acetate (CID 101284732) is sodium 2-[[(E)-octadec-1-enyl]sulfonylamino]acetate.
What is the SMILES notation for sodium 2-[[(E)-octadec-1-enyl]sulfonylamino]acetate?
The canonical SMILES for sodium 2-[[(E)-octadec-1-enyl]sulfonylamino]acetate is CCCCCCCCCCCCCCCC/C=C/S(=O)(=O)NCC(=O)[O-].[Na+].
What is the InChIKey of sodium 2-[[(E)-octadec-1-enyl]sulfonylamino]acetate?
The InChIKey is OJRQCTLSKJOIHO-ZAGWXBKKSA-M. The full InChI is InChI=1S/C20H39NO4S.Na/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-26(24,25)21-19-20(22)23;/h17-18,21H,2-16,19H2,1H3,(H,22,23);/q;+1/p-1/b18-17+;.
What are the key properties of sodium 2-[[(E)-octadec-1-enyl]sulfonylamino]acetate?
sodium 2-[[(E)-octadec-1-enyl]sulfonylamino]acetate has a molecular weight of 411.58 g/mol, XLogP of 1.04, 19 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 2-[[(E)-octadec-1-enyl]sulfonylamino]acetate is sourced from PubChem (CID 101284732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).