sodium 16-hydroxyhexadecane-1-sulfonate

C16H33NaO4S — CID 87381218

IUPACsodium 16-hydroxyhexadecane-1-sulfonate
SMILESO=S(=O)([O-])CCCCCCCCCCCCCCCCO.[Na+]
InChIInChI=1S/C16H34O4S.Na/c17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-21(18,19)20;/h17H,1-16H2,(H,18,19,20);/q;+1/p-1
InChIKeyVTRLJJGUHHNQJL-UHFFFAOYSA-M
MW344.49 g/mol
LogP0.99
Rot. Bonds16

About sodium 16-hydroxyhexadecane-1-sulfonate

sodium 16-hydroxyhexadecane-1-sulfonate (PubChem CID 87381218) has the molecular formula C16H33NaO4S and a molecular weight of 344.49 g/mol. Its IUPAC name is sodium 16-hydroxyhexadecane-1-sulfonate.

Molecular Properties

Compound Namesodium 16-hydroxyhexadecane-1-sulfonate
PubChem CID87381218
Molecular FormulaC16H33NaO4S
Molecular Weight344.49 g/mol
Exact Mass344.20
IUPAC Namesodium 16-hydroxyhexadecane-1-sulfonate
SMILESO=S(=O)([O-])CCCCCCCCCCCCCCCCO.[Na+]
InChIInChI=1S/C16H34O4S.Na/c17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-21(18,19)20;/h17H,1-16H2,(H,18,19,20);/q;+1/p-1
InChIKeyVTRLJJGUHHNQJL-UHFFFAOYSA-M
XLogP0.99
TPSA77.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.49
LogP ≤ 50.99
H-Bond Donors ≤ 51
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'}

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Related Compounds

sodium 12-hydroxydodecane-1-sulfonate
CID 87381250
zinc bis(4-hydroxybutane-1-sulfonate)
CID 88712471
sodium;3-hydroxypropane-1-sulfonate;hydrate
CID 141444099
disodium;decane-1,10-disulfonate
CID 87519177
calcium bis(3-hydroxypropane-1-sulfonate)
CID 162170471
undecane-1,11-disulfonate
CID 23618255
7-(7-hydroxyheptylsulfonyl)heptan-1-ol
CID 151404373
sodium dodecane-1-sulfonate
CID 23665726
2-hydroxyethanesulfonate
CID 18931617
18-hydroxyoctadecane-1-sulfonic acid
CID 22372907
16-hydroxyhexadecane-1-sulfonic acid
CID 19978840
disodium;dodecane-1-sulfonate;hydroxide
CID 141290299

Frequently Asked Questions

What is the IUPAC name of sodium 16-hydroxyhexadecane-1-sulfonate?
The IUPAC name of sodium 16-hydroxyhexadecane-1-sulfonate (CID 87381218) is sodium 16-hydroxyhexadecane-1-sulfonate.
What is the SMILES notation for sodium 16-hydroxyhexadecane-1-sulfonate?
The canonical SMILES for sodium 16-hydroxyhexadecane-1-sulfonate is O=S(=O)([O-])CCCCCCCCCCCCCCCCO.[Na+].
What is the InChIKey of sodium 16-hydroxyhexadecane-1-sulfonate?
The InChIKey is VTRLJJGUHHNQJL-UHFFFAOYSA-M. The full InChI is InChI=1S/C16H34O4S.Na/c17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-21(18,19)20;/h17H,1-16H2,(H,18,19,20);/q;+1/p-1.
What are the key properties of sodium 16-hydroxyhexadecane-1-sulfonate?
sodium 16-hydroxyhexadecane-1-sulfonate has a molecular weight of 344.49 g/mol, XLogP of 0.99, 16 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 16-hydroxyhexadecane-1-sulfonate is sourced from PubChem (CID 87381218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).