sodium 2-hexadecyldocosyl sulfate

C38H77NaO4S — CID 101289268

IUPACsodium 2-hexadecyldocosyl sulfate
SMILESCCCCCCCCCCCCCCCCCCCCC(CCCCCCCCCCCCCCCC)COS(=O)(=O)[O-].[Na+]
InChIInChI=1S/C38H78O4S.Na/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-26-28-30-32-34-36-38(37-42-43(39,40)41)35-33-31-29-27-25-23-18-16-14-12-10-8-6-4-2;/h38H,3-37H2,1-2H3,(H,39,40,41);/q;+1/p-1
InChIKeyVDVRDZHTULZGLL-UHFFFAOYSA-M
MW653.09 g/mol
LogP10.39
Rot. Bonds37

About sodium 2-hexadecyldocosyl sulfate

sodium 2-hexadecyldocosyl sulfate (PubChem CID 101289268) has the molecular formula C38H77NaO4S and a molecular weight of 653.09 g/mol. Its IUPAC name is sodium 2-hexadecyldocosyl sulfate.

Molecular Properties

Compound Namesodium 2-hexadecyldocosyl sulfate
PubChem CID101289268
Molecular FormulaC38H77NaO4S
Molecular Weight653.09 g/mol
Exact Mass652.54
IUPAC Namesodium 2-hexadecyldocosyl sulfate
SMILESCCCCCCCCCCCCCCCCCCCCC(CCCCCCCCCCCCCCCC)COS(=O)(=O)[O-].[Na+]
InChIInChI=1S/C38H78O4S.Na/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-26-28-30-32-34-36-38(37-42-43(39,40)41)35-33-31-29-27-25-23-18-16-14-12-10-8-6-4-2;/h38H,3-37H2,1-2H3,(H,39,40,41);/q;+1/p-1
InChIKeyVDVRDZHTULZGLL-UHFFFAOYSA-M
XLogP10.39
TPSA66.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds37
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500653.09
LogP ≤ 510.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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'}

Analyze sodium 2-hexadecyldocosyl sulfate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

sodium 2-tetradecyltricosyl sulfate
CID 101287685
sodium 2-heptylhexadecyl sulfate
CID 101287328
sodium 2-undecyloctadecyl sulfate
CID 101287546
sodium 2-nonylicosyl sulfate
CID 101287456
sodium 2-nonadecyldocosyl sulfate
CID 101289328
calcium bis(2-hexyloctyl sulfate)
CID 101287238
potassium 2-heptylicosyl sulfate
CID 101287342
potassium 2-tetradecyltricosyl sulfate
CID 101287683
calcium bis(2-hexylpentadecyl sulfate)
CID 101287263
calcium bis(2-icosyldocosyl sulfate)
CID 101289341
calcium bis(2-nonylpentadecyl sulfate)
CID 101287437
calcium bis(2-hexadecylnonadecyl sulfate)
CID 101289257

Frequently Asked Questions

What is the IUPAC name of sodium 2-hexadecyldocosyl sulfate?
The IUPAC name of sodium 2-hexadecyldocosyl sulfate (CID 101289268) is sodium 2-hexadecyldocosyl sulfate.
What is the SMILES notation for sodium 2-hexadecyldocosyl sulfate?
The canonical SMILES for sodium 2-hexadecyldocosyl sulfate is CCCCCCCCCCCCCCCCCCCCC(CCCCCCCCCCCCCCCC)COS(=O)(=O)[O-].[Na+].
What is the InChIKey of sodium 2-hexadecyldocosyl sulfate?
The InChIKey is VDVRDZHTULZGLL-UHFFFAOYSA-M. The full InChI is InChI=1S/C38H78O4S.Na/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-26-28-30-32-34-36-38(37-42-43(39,40)41)35-33-31-29-27-25-23-18-16-14-12-10-8-6-4-2;/h38H,3-37H2,1-2H3,(H,39,40,41);/q;+1/p-1.
What are the key properties of sodium 2-hexadecyldocosyl sulfate?
sodium 2-hexadecyldocosyl sulfate has a molecular weight of 653.09 g/mol, XLogP of 10.39, 37 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 2-hexadecyldocosyl sulfate is sourced from PubChem (CID 101289268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).