hexadecane-1-sulfonic acid

C16H34O3S — CID 14253

IUPAChexadecane-1-sulfonic acid
SMILESCCCCCCCCCCCCCCCCS(=O)(=O)O
InChIInChI=1S/C16H34O3S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20(17,18)19/h2-16H2,1H3,(H,17,18,19)
InChIKeySSILHZFTFWOUJR-UHFFFAOYSA-N
MW306.51 g/mol
LogP5.36
Rot. Bonds15

About hexadecane-1-sulfonic acid

hexadecane-1-sulfonic acid (PubChem CID 14253) has the molecular formula C16H34O3S and a molecular weight of 306.51 g/mol. Its IUPAC name is hexadecane-1-sulfonic acid.

Molecular Properties

Compound Namehexadecane-1-sulfonic acid
PubChem CID14253
Molecular FormulaC16H34O3S
Molecular Weight306.51 g/mol
Exact Mass306.22
IUPAC Namehexadecane-1-sulfonic acid
SMILESCCCCCCCCCCCCCCCCS(=O)(=O)O
InChIInChI=1S/C16H34O3S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20(17,18)19/h2-16H2,1H3,(H,17,18,19)
InChIKeySSILHZFTFWOUJR-UHFFFAOYSA-N
XLogP5.36
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds15
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500306.51
LogP ≤ 55.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 cetylsulfonate
CID 23665769
1-Octanesulfonic acid
CID 49939
1-Hexadecanesulfonyl chloride
CID 96923
1-Hexadecanesulfonyl fluoride
CID 3572
Sodium octanesulfonate
CID 45052255
Decylsulfonic acid
CID 49957
1-Dodecanesulfonic acid
CID 15192
Ferritin from Horse Spleen
CID 6419224
Dodecanesulfonate ion
CID 3383616
Stearylsulfonyl fluoride
CID 10131877
Methanesulfonic acid, thio-, S-hexadecyl ester
CID 97458
Octanesulfonic acid, thio-, S-octyl ester
CID 24300

Frequently Asked Questions

What is the IUPAC name of hexadecane-1-sulfonic acid?
The IUPAC name of hexadecane-1-sulfonic acid (CID 14253) is hexadecane-1-sulfonic acid.
What is the SMILES notation for hexadecane-1-sulfonic acid?
The canonical SMILES for hexadecane-1-sulfonic acid is CCCCCCCCCCCCCCCCS(=O)(=O)O.
What is the InChIKey of hexadecane-1-sulfonic acid?
The InChIKey is SSILHZFTFWOUJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H34O3S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20(17,18)19/h2-16H2,1H3,(H,17,18,19).
What are the key properties of hexadecane-1-sulfonic acid?
hexadecane-1-sulfonic acid has a molecular weight of 306.51 g/mol, XLogP of 5.36, 15 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for hexadecane-1-sulfonic acid is sourced from PubChem (CID 14253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).