sodium 2-heptylhexadecyl sulfate

C23H47NaO4S — CID 101287328

IUPACsodium 2-heptylhexadecyl sulfate
SMILESCCCCCCCCCCCCCCC(CCCCCCC)COS(=O)(=O)[O-].[Na+]
InChIInChI=1S/C23H48O4S.Na/c1-3-5-7-9-10-11-12-13-14-15-17-19-21-23(22-27-28(24,25)26)20-18-16-8-6-4-2;/h23H,3-22H2,1-2H3,(H,24,25,26);/q;+1/p-1
InChIKeyDFXZMEAMDCHWCN-UHFFFAOYSA-M
MW442.68 g/mol
LogP4.54
Rot. Bonds22

About sodium 2-heptylhexadecyl sulfate

sodium 2-heptylhexadecyl sulfate (PubChem CID 101287328) has the molecular formula C23H47NaO4S and a molecular weight of 442.68 g/mol. Its IUPAC name is sodium 2-heptylhexadecyl sulfate.

Molecular Properties

Compound Namesodium 2-heptylhexadecyl sulfate
PubChem CID101287328
Molecular FormulaC23H47NaO4S
Molecular Weight442.68 g/mol
Exact Mass442.31
IUPAC Namesodium 2-heptylhexadecyl sulfate
SMILESCCCCCCCCCCCCCCC(CCCCCCC)COS(=O)(=O)[O-].[Na+]
InChIInChI=1S/C23H48O4S.Na/c1-3-5-7-9-10-11-12-13-14-15-17-19-21-23(22-27-28(24,25)26)20-18-16-8-6-4-2;/h23H,3-22H2,1-2H3,(H,24,25,26);/q;+1/p-1
InChIKeyDFXZMEAMDCHWCN-UHFFFAOYSA-M
XLogP4.54
TPSA66.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds22
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.68
LogP ≤ 54.54
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'}

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Related Compounds

sodium 2-tetradecyltricosyl sulfate
CID 101287685
sodium 2-hexadecyldocosyl sulfate
CID 101289268
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
calcium bis(2-hexadecylnonadecyl sulfate)
CID 101289257
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

Frequently Asked Questions

What is the IUPAC name of sodium 2-heptylhexadecyl sulfate?
The IUPAC name of sodium 2-heptylhexadecyl sulfate (CID 101287328) is sodium 2-heptylhexadecyl sulfate.
What is the SMILES notation for sodium 2-heptylhexadecyl sulfate?
The canonical SMILES for sodium 2-heptylhexadecyl sulfate is CCCCCCCCCCCCCCC(CCCCCCC)COS(=O)(=O)[O-].[Na+].
What is the InChIKey of sodium 2-heptylhexadecyl sulfate?
The InChIKey is DFXZMEAMDCHWCN-UHFFFAOYSA-M. The full InChI is InChI=1S/C23H48O4S.Na/c1-3-5-7-9-10-11-12-13-14-15-17-19-21-23(22-27-28(24,25)26)20-18-16-8-6-4-2;/h23H,3-22H2,1-2H3,(H,24,25,26);/q;+1/p-1.
What are the key properties of sodium 2-heptylhexadecyl sulfate?
sodium 2-heptylhexadecyl sulfate has a molecular weight of 442.68 g/mol, XLogP of 4.54, 22 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 2-heptylhexadecyl sulfate is sourced from PubChem (CID 101287328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).