sodium (1-butoxy-1-oxooctadecan-9-yl) sulfate

C22H43NaO6S — CID 23678412

IUPACsodium (1-butoxy-1-oxooctadecan-9-yl) sulfate
SMILESCCCCCCCCCC(CCCCCCCC(=O)OCCCC)OS(=O)(=O)[O-].[Na+]
InChIInChI=1S/C22H44O6S.Na/c1-3-5-7-8-9-11-14-17-21(28-29(24,25)26)18-15-12-10-13-16-19-22(23)27-20-6-4-2;/h21H,3-20H2,1-2H3,(H,24,25,26);/q;+1/p-1
InChIKeyRNLRJGXXUNHQLP-UHFFFAOYSA-M
MW458.64 g/mol
LogP3.05
Rot. Bonds21

About sodium (1-butoxy-1-oxooctadecan-9-yl) sulfate

sodium (1-butoxy-1-oxooctadecan-9-yl) sulfate (PubChem CID 23678412) has the molecular formula C22H43NaO6S and a molecular weight of 458.64 g/mol. Its IUPAC name is sodium (1-butoxy-1-oxooctadecan-9-yl) sulfate.

Molecular Properties

Compound Namesodium (1-butoxy-1-oxooctadecan-9-yl) sulfate
PubChem CID23678412
Molecular FormulaC22H43NaO6S
Molecular Weight458.64 g/mol
Exact Mass458.27
IUPAC Namesodium (1-butoxy-1-oxooctadecan-9-yl) sulfate
SMILESCCCCCCCCCC(CCCCCCCC(=O)OCCCC)OS(=O)(=O)[O-].[Na+]
InChIInChI=1S/C22H44O6S.Na/c1-3-5-7-8-9-11-14-17-21(28-29(24,25)26)18-15-12-10-13-16-19-22(23)27-20-6-4-2;/h21H,3-20H2,1-2H3,(H,24,25,26);/q;+1/p-1
InChIKeyRNLRJGXXUNHQLP-UHFFFAOYSA-M
XLogP3.05
TPSA92.73 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds21
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.64
LogP ≤ 53.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

sodium 1-carboxyheptadecan-8-yl sulfate
CID 23668646
sodium nonacosan-15-yl sulfate
CID 175684938
sodium [18-[2,3-di(octadec-9-enoyloxy)propoxy]-18-oxooctadecan-9-yl] sulfate
CID 71439620
sodium nonadecan-5-yl sulfate
CID 175685922
sodium octadecan-5-yl sulfate
CID 172840129
3-(9-acetyloxyoctadecanoyloxy)propyl 8-acetyloxyoctadecanoate
CID 166581991
3-(10-acetyloxyhexadecanoyloxy)propyl 14-acetyloxyicosanoate
CID 166582210
butyl dodecanoate;stannane
CID 173127459
3-hexadecanoyloxypropyl heptadecanoate
CID 54138820
butyl nonadecanoate
CID 3015296
butyl octadecanoate;stannane
CID 173304092
butyl pentacosanoate
CID 54548273

Frequently Asked Questions

What is the IUPAC name of sodium (1-butoxy-1-oxooctadecan-9-yl) sulfate?
The IUPAC name of sodium (1-butoxy-1-oxooctadecan-9-yl) sulfate (CID 23678412) is sodium (1-butoxy-1-oxooctadecan-9-yl) sulfate.
What is the SMILES notation for sodium (1-butoxy-1-oxooctadecan-9-yl) sulfate?
The canonical SMILES for sodium (1-butoxy-1-oxooctadecan-9-yl) sulfate is CCCCCCCCCC(CCCCCCCC(=O)OCCCC)OS(=O)(=O)[O-].[Na+].
What is the InChIKey of sodium (1-butoxy-1-oxooctadecan-9-yl) sulfate?
The InChIKey is RNLRJGXXUNHQLP-UHFFFAOYSA-M. The full InChI is InChI=1S/C22H44O6S.Na/c1-3-5-7-8-9-11-14-17-21(28-29(24,25)26)18-15-12-10-13-16-19-22(23)27-20-6-4-2;/h21H,3-20H2,1-2H3,(H,24,25,26);/q;+1/p-1.
What are the key properties of sodium (1-butoxy-1-oxooctadecan-9-yl) sulfate?
sodium (1-butoxy-1-oxooctadecan-9-yl) sulfate has a molecular weight of 458.64 g/mol, XLogP of 3.05, 21 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for sodium (1-butoxy-1-oxooctadecan-9-yl) sulfate is sourced from PubChem (CID 23678412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).