sodium (Z)-2-(2-sulfoethyl)octadec-9-enoate

C20H37NaO5S — CID 87091618

IUPACsodium (Z)-2-(2-sulfoethyl)octadec-9-enoate
SMILESCCCCCCCC/C=C\CCCCCCC(CCS(=O)(=O)O)C(=O)[O-].[Na+]
InChIInChI=1S/C20H38O5S.Na/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19(20(21)22)17-18-26(23,24)25;/h9-10,19H,2-8,11-18H2,1H3,(H,21,22)(H,23,24,25);/q;+1/p-1/b10-9-;
InChIKeyUWDXSSFVRVRURB-KVVVOXFISA-M
MW412.57 g/mol
LogP1.28
Rot. Bonds18

About sodium (Z)-2-(2-sulfoethyl)octadec-9-enoate

sodium (Z)-2-(2-sulfoethyl)octadec-9-enoate (PubChem CID 87091618) has the molecular formula C20H37NaO5S and a molecular weight of 412.57 g/mol. Its IUPAC name is sodium (Z)-2-(2-sulfoethyl)octadec-9-enoate.

Molecular Properties

Compound Namesodium (Z)-2-(2-sulfoethyl)octadec-9-enoate
PubChem CID87091618
Molecular FormulaC20H37NaO5S
Molecular Weight412.57 g/mol
Exact Mass412.23
IUPAC Namesodium (Z)-2-(2-sulfoethyl)octadec-9-enoate
SMILESCCCCCCCC/C=C\CCCCCCC(CCS(=O)(=O)O)C(=O)[O-].[Na+]
InChIInChI=1S/C20H38O5S.Na/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19(20(21)22)17-18-26(23,24)25;/h9-10,19H,2-8,11-18H2,1H3,(H,21,22)(H,23,24,25);/q;+1/p-1/b10-9-;
InChIKeyUWDXSSFVRVRURB-KVVVOXFISA-M
XLogP1.28
TPSA94.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds18
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.57
LogP ≤ 51.28
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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Related Compounds

sodium (Z)-2-hexadecyloctadec-9-enoate
CID 174999007
disodium;hydrogen sulfate;octadec-9-enyl octadecanoate;2-propyloctadec-9-enoate;sulfuric acid
CID 173308590
sodium;hydride;(Z)-octadec-9-ene-1-sulfonic acid
CID 173328346
tetradec-3-ene-1-sulfonic acid
CID 54404053
hexadec-4-ene-1-sulfonic acid
CID 54039350
2-butylnonanoate
CID 20977072
(2S)-2-butyloctanoate
CID 86308644
sodium (Z)-2-hydroxyicos-11-enoate
CID 141048065
aluminum tris((Z)-4-[(Z)-octadec-9-enyl]-3-oxodocos-13-enoate)
CID 162133820
bis(2-ethylhexanoate);bis((Z)-octadec-9-enoate);titanium(4+)
CID 160809655
potassium (E)-3-carboxytricos-11-enoate
CID 101278038
potassium (E)-3-carboxytricos-12-enoate
CID 101278039

Frequently Asked Questions

What is the IUPAC name of sodium (Z)-2-(2-sulfoethyl)octadec-9-enoate?
The IUPAC name of sodium (Z)-2-(2-sulfoethyl)octadec-9-enoate (CID 87091618) is sodium (Z)-2-(2-sulfoethyl)octadec-9-enoate.
What is the SMILES notation for sodium (Z)-2-(2-sulfoethyl)octadec-9-enoate?
The canonical SMILES for sodium (Z)-2-(2-sulfoethyl)octadec-9-enoate is CCCCCCCC/C=C\CCCCCCC(CCS(=O)(=O)O)C(=O)[O-].[Na+].
What is the InChIKey of sodium (Z)-2-(2-sulfoethyl)octadec-9-enoate?
The InChIKey is UWDXSSFVRVRURB-KVVVOXFISA-M. The full InChI is InChI=1S/C20H38O5S.Na/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19(20(21)22)17-18-26(23,24)25;/h9-10,19H,2-8,11-18H2,1H3,(H,21,22)(H,23,24,25);/q;+1/p-1/b10-9-;.
What are the key properties of sodium (Z)-2-(2-sulfoethyl)octadec-9-enoate?
sodium (Z)-2-(2-sulfoethyl)octadec-9-enoate has a molecular weight of 412.57 g/mol, XLogP of 1.28, 18 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sodium (Z)-2-(2-sulfoethyl)octadec-9-enoate is sourced from PubChem (CID 87091618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).