sodium 1-hydroxy-3-oxoicosane-2-sulfonate

C20H39NaO5S — CID 87069126

IUPACsodium 1-hydroxy-3-oxoicosane-2-sulfonate
SMILESCCCCCCCCCCCCCCCCCC(=O)C(CO)S(=O)(=O)[O-].[Na+]
InChIInChI=1S/C20H40O5S.Na/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19(22)20(18-21)26(23,24)25;/h20-21H,2-18H2,1H3,(H,23,24,25);/q;+1/p-1
InChIKeyGLUDWDJSMUZIGF-UHFFFAOYSA-M
MW414.58 g/mol
LogP1.73
Rot. Bonds19

About sodium 1-hydroxy-3-oxoicosane-2-sulfonate

sodium 1-hydroxy-3-oxoicosane-2-sulfonate (PubChem CID 87069126) has the molecular formula C20H39NaO5S and a molecular weight of 414.58 g/mol. Its IUPAC name is sodium 1-hydroxy-3-oxoicosane-2-sulfonate.

Molecular Properties

Compound Namesodium 1-hydroxy-3-oxoicosane-2-sulfonate
PubChem CID87069126
Molecular FormulaC20H39NaO5S
Molecular Weight414.58 g/mol
Exact Mass414.24
IUPAC Namesodium 1-hydroxy-3-oxoicosane-2-sulfonate
SMILESCCCCCCCCCCCCCCCCCC(=O)C(CO)S(=O)(=O)[O-].[Na+]
InChIInChI=1S/C20H40O5S.Na/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19(22)20(18-21)26(23,24)25;/h20-21H,2-18H2,1H3,(H,23,24,25);/q;+1/p-1
InChIKeyGLUDWDJSMUZIGF-UHFFFAOYSA-M
XLogP1.73
TPSA94.50 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds19
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.58
LogP ≤ 51.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-oxononane-3-sulfonic acid
CID 174768626
bis((2-hexadecanoyl-3-oxooctadecyl)-(2-hydroxyethyl)azanium);sulfate
CID 153323565
sodium;dodecanoyl sulfate;(2R,3R,4R,5R)-hexane-1,2,3,4,5,6-hexol
CID 88653725
2-oxononane-1,1-disulfonic acid
CID 87776874
[(2S)-1-hydroxy-3-oxoicosan-2-yl]azanium
CID 70678614
2-amino-1-hydroxyoctadecan-3-one
CID 631
1-(methylamino)-3-oxodecane-2-sulfonic acid
CID 87504441
sodium 1-tridecanoyloxyethanesulfonate
CID 159250596
17-butyltritriacontane-16,18-dione
CID 173360243
13-pentadecylheptacosane-12,14-dione
CID 141100144
disodium;bis(tetradecane);sulfate
CID 173098136
sodium;dodecane;sulfate
CID 23355954

Frequently Asked Questions

What is the IUPAC name of sodium 1-hydroxy-3-oxoicosane-2-sulfonate?
The IUPAC name of sodium 1-hydroxy-3-oxoicosane-2-sulfonate (CID 87069126) is sodium 1-hydroxy-3-oxoicosane-2-sulfonate.
What is the SMILES notation for sodium 1-hydroxy-3-oxoicosane-2-sulfonate?
The canonical SMILES for sodium 1-hydroxy-3-oxoicosane-2-sulfonate is CCCCCCCCCCCCCCCCCC(=O)C(CO)S(=O)(=O)[O-].[Na+].
What is the InChIKey of sodium 1-hydroxy-3-oxoicosane-2-sulfonate?
The InChIKey is GLUDWDJSMUZIGF-UHFFFAOYSA-M. The full InChI is InChI=1S/C20H40O5S.Na/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19(22)20(18-21)26(23,24)25;/h20-21H,2-18H2,1H3,(H,23,24,25);/q;+1/p-1.
What are the key properties of sodium 1-hydroxy-3-oxoicosane-2-sulfonate?
sodium 1-hydroxy-3-oxoicosane-2-sulfonate has a molecular weight of 414.58 g/mol, XLogP of 1.73, 19 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 1-hydroxy-3-oxoicosane-2-sulfonate is sourced from PubChem (CID 87069126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).