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

C21H41NaO5S — CID 87431853

IUPACsodium 1-hydroxy-2-methyl-3-oxoicosane-2-sulfonate
SMILESCCCCCCCCCCCCCCCCCC(=O)C(C)(CO)S(=O)(=O)[O-].[Na+]
InChIInChI=1S/C21H42O5S.Na/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-20(23)21(2,19-22)27(24,25)26;/h22H,3-19H2,1-2H3,(H,24,25,26);/q;+1/p-1
InChIKeyKTGGBXSBLAFJJZ-UHFFFAOYSA-M
MW428.61 g/mol
LogP2.12
Rot. Bonds19

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

sodium 1-hydroxy-2-methyl-3-oxoicosane-2-sulfonate (PubChem CID 87431853) has the molecular formula C21H41NaO5S and a molecular weight of 428.61 g/mol. Its IUPAC name is sodium 1-hydroxy-2-methyl-3-oxoicosane-2-sulfonate.

Molecular Properties

Compound Namesodium 1-hydroxy-2-methyl-3-oxoicosane-2-sulfonate
PubChem CID87431853
Molecular FormulaC21H41NaO5S
Molecular Weight428.61 g/mol
Exact Mass428.26
IUPAC Namesodium 1-hydroxy-2-methyl-3-oxoicosane-2-sulfonate
SMILESCCCCCCCCCCCCCCCCCC(=O)C(C)(CO)S(=O)(=O)[O-].[Na+]
InChIInChI=1S/C21H42O5S.Na/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-20(23)21(2,19-22)27(24,25)26;/h22H,3-19H2,1-2H3,(H,24,25,26);/q;+1/p-1
InChIKeyKTGGBXSBLAFJJZ-UHFFFAOYSA-M
XLogP2.12
TPSA94.50 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds19
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.61
LogP ≤ 52.12
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

sodium 1-hydroxy-2-methyl-3-oxooctadecane-2-sulfonate
CID 118167561
3-azaniumyl-4-oxoicosane-3-sulfonate
CID 141339730
3-(hydroxymethyl)-4-oxopentadecane-3-sulfonic acid
CID 87115641
15-hydroxy-15-(hydroxymethyl)nonacosane-14,16-dione
CID 87574450
sodium 2,2-dimethyl-3-oxotetradecanoate
CID 139662035
1,2-dihydroxy-2-(hydroxymethyl)hexacosan-3-one
CID 139653095
2-amino-2-methylpentadecan-3-one
CID 116560229
2-fluoro-2-methyldecan-3-one
CID 14645302
2-amino-2-methyloctadecan-3-one
CID 175961283
disodium;bis(tetradecane);sulfate
CID 173098136
sodium;dodecane;sulfate
CID 23355954
1-amino-2-hydroxy-2-methyltetradecan-3-one
CID 141154227

Frequently Asked Questions

What is the IUPAC name of sodium 1-hydroxy-2-methyl-3-oxoicosane-2-sulfonate?
The IUPAC name of sodium 1-hydroxy-2-methyl-3-oxoicosane-2-sulfonate (CID 87431853) is sodium 1-hydroxy-2-methyl-3-oxoicosane-2-sulfonate.
What is the SMILES notation for sodium 1-hydroxy-2-methyl-3-oxoicosane-2-sulfonate?
The canonical SMILES for sodium 1-hydroxy-2-methyl-3-oxoicosane-2-sulfonate is CCCCCCCCCCCCCCCCCC(=O)C(C)(CO)S(=O)(=O)[O-].[Na+].
What is the InChIKey of sodium 1-hydroxy-2-methyl-3-oxoicosane-2-sulfonate?
The InChIKey is KTGGBXSBLAFJJZ-UHFFFAOYSA-M. The full InChI is InChI=1S/C21H42O5S.Na/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-20(23)21(2,19-22)27(24,25)26;/h22H,3-19H2,1-2H3,(H,24,25,26);/q;+1/p-1.
What are the key properties of sodium 1-hydroxy-2-methyl-3-oxoicosane-2-sulfonate?
sodium 1-hydroxy-2-methyl-3-oxoicosane-2-sulfonate has a molecular weight of 428.61 g/mol, XLogP of 2.12, 19 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 1-hydroxy-2-methyl-3-oxoicosane-2-sulfonate is sourced from PubChem (CID 87431853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).