16-hydroxyhexadecane-1-sulfonic acid

C16H34O4S — CID 19978840

IUPAC16-hydroxyhexadecane-1-sulfonic acid
SMILESO=S(=O)(O)CCCCCCCCCCCCCCCCO
InChIInChI=1S/C16H34O4S/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)
InChIKeyKVSNVQKTSGHIEU-UHFFFAOYSA-N
MW322.51 g/mol
LogP4.33
Rot. Bonds16

About 16-hydroxyhexadecane-1-sulfonic acid

16-hydroxyhexadecane-1-sulfonic acid (PubChem CID 19978840) has the molecular formula C16H34O4S and a molecular weight of 322.51 g/mol. Its IUPAC name is 16-hydroxyhexadecane-1-sulfonic acid.

Molecular Properties

Compound Name16-hydroxyhexadecane-1-sulfonic acid
PubChem CID19978840
Molecular FormulaC16H34O4S
Molecular Weight322.51 g/mol
Exact Mass322.22
IUPAC Name16-hydroxyhexadecane-1-sulfonic acid
SMILESO=S(=O)(O)CCCCCCCCCCCCCCCCO
InChIInChI=1S/C16H34O4S/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)
InChIKeyKVSNVQKTSGHIEU-UHFFFAOYSA-N
XLogP4.33
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds16
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.51
LogP ≤ 54.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 16-hydroxyhexadecane-1-sulfonic acid 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

18-hydroxyoctadecane-1-sulfonic acid
CID 22372907
octane-1,8-disulfonic acid
CID 18172926
CID 175797293
CID 175797293
pentane-1,5-disulfonic acid;hydrate
CID 133062445
sodium;hydride;octadecane-1,18-disulfonic acid
CID 174554044
sodium;decane-1,10-disulfonic acid;hydride
CID 173097800
strontium;hexane-1,6-disulfonic acid;hydride
CID 173065455
(Z)-but-2-enedioic acid;4-hydroxybutane-1-sulfonic acid
CID 174906570
7-(7-hydroxyheptylsulfonyl)heptan-1-ol
CID 151404373
butane-1,4-disulfonic acid;ethene
CID 173210763
3-[6-hydroxyhexyl(methyl)amino]propane-1-sulfonic acid
CID 90429262
5-(2-hydroxyethylamino)pentane-1-sulfonic acid
CID 20545792

Frequently Asked Questions

What is the IUPAC name of 16-hydroxyhexadecane-1-sulfonic acid?
The IUPAC name of 16-hydroxyhexadecane-1-sulfonic acid (CID 19978840) is 16-hydroxyhexadecane-1-sulfonic acid.
What is the SMILES notation for 16-hydroxyhexadecane-1-sulfonic acid?
The canonical SMILES for 16-hydroxyhexadecane-1-sulfonic acid is O=S(=O)(O)CCCCCCCCCCCCCCCCO.
What is the InChIKey of 16-hydroxyhexadecane-1-sulfonic acid?
The InChIKey is KVSNVQKTSGHIEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H34O4S/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).
What are the key properties of 16-hydroxyhexadecane-1-sulfonic acid?
16-hydroxyhexadecane-1-sulfonic acid has a molecular weight of 322.51 g/mol, XLogP of 4.33, 16 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 16-hydroxyhexadecane-1-sulfonic acid is sourced from PubChem (CID 19978840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).