CID 71439638

C22H44NaO6S — CID 71439638

IUPAC—
SMILESCCCCCCCCC(CCCCCCCCC(=O)OCC(C)C)OS(=O)(=O)O.[Na]
InChIInChI=1S/C22H44O6S.Na/c1-4-5-6-7-10-13-16-21(28-29(24,25)26)17-14-11-8-9-12-15-18-22(23)27-19-20(2)3;/h20-21H,4-19H2,1-3H3,(H,24,25,26);
InChIKeyCABJXLMOKGFNBB-UHFFFAOYSA-N
MW459.65 g/mol
LogP5.86
Rot. Bonds20

About CID 71439638

CID 71439638 (PubChem CID 71439638) has the molecular formula C22H44NaO6S and a molecular weight of 459.65 g/mol.

Molecular Properties

Compound NameCID 71439638
PubChem CID71439638
Molecular FormulaC22H44NaO6S
Molecular Weight459.65 g/mol
Exact Mass459.28
IUPAC Name—
SMILESCCCCCCCCC(CCCCCCCCC(=O)OCC(C)C)OS(=O)(=O)O.[Na]
InChIInChI=1S/C22H44O6S.Na/c1-4-5-6-7-10-13-16-21(28-29(24,25)26)17-14-11-8-9-12-15-18-22(23)27-19-20(2)3;/h20-21H,4-19H2,1-3H3,(H,24,25,26);
InChIKeyCABJXLMOKGFNBB-UHFFFAOYSA-N
XLogP5.86
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds20
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.65
LogP ≤ 55.86
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

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2,3-disulfooxypropyl (Z)-octadec-9-enoate
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CID 172717430
CID 172717430
1-O-decyl 7-O-(2-methylpropyl) heptanedioate
CID 91718362
2-methylundecyl undecanoate
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1-hydroxyhenicosan-3-yl hydrogen sulfate
CID 150445681
sodium (1-butoxy-1-oxooctadecan-9-yl) sulfate
CID 23678412
2-methylpropyl (E)-octadec-10-enoate
CID 21291237
[(2R)-2-(18-methylnonadecanoyloxy)-3-(17-methyloctadecanoyloxy)propyl] henicosanoate
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[(2R)-3-(14-methylpentadecanoyloxy)-2-tridecanoyloxypropyl] 22-methyltricosanoate
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[(2S)-2-icosanoyloxy-3-(11-methyldodecanoyloxy)propyl] 22-methyltricosanoate
CID 131777294

Frequently Asked Questions

What is the IUPAC name of CID 71439638?
The IUPAC name of CID 71439638 (CID 71439638) is not available.
What is the SMILES notation for CID 71439638?
The canonical SMILES for CID 71439638 is CCCCCCCCC(CCCCCCCCC(=O)OCC(C)C)OS(=O)(=O)O.[Na].
What is the InChIKey of CID 71439638?
The InChIKey is CABJXLMOKGFNBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H44O6S.Na/c1-4-5-6-7-10-13-16-21(28-29(24,25)26)17-14-11-8-9-12-15-18-22(23)27-19-20(2)3;/h20-21H,4-19H2,1-3H3,(H,24,25,26);.
What are the key properties of CID 71439638?
CID 71439638 has a molecular weight of 459.65 g/mol, XLogP of 5.86, 20 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 71439638 is sourced from PubChem (CID 71439638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).