hexadec-4-ene-1-sulfonic acid

C16H32O3S — CID 54039350

IUPAChexadec-4-ene-1-sulfonic acid
SMILESCCCCCCCCCCCC=CCCCS(=O)(=O)O
InChIInChI=1S/C16H32O3S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20(17,18)19/h12-13H,2-11,14-16H2,1H3,(H,17,18,19)
InChIKeyLLGANBUWNONWSK-UHFFFAOYSA-N
MW304.50 g/mol
LogP5.13
Rot. Bonds14

About hexadec-4-ene-1-sulfonic acid

hexadec-4-ene-1-sulfonic acid (PubChem CID 54039350) has the molecular formula C16H32O3S and a molecular weight of 304.50 g/mol. Its IUPAC name is hexadec-4-ene-1-sulfonic acid.

Molecular Properties

Compound Namehexadec-4-ene-1-sulfonic acid
PubChem CID54039350
Molecular FormulaC16H32O3S
Molecular Weight304.50 g/mol
Exact Mass304.21
IUPAC Namehexadec-4-ene-1-sulfonic acid
SMILESCCCCCCCCCCCC=CCCCS(=O)(=O)O
InChIInChI=1S/C16H32O3S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20(17,18)19/h12-13H,2-11,14-16H2,1H3,(H,17,18,19)
InChIKeyLLGANBUWNONWSK-UHFFFAOYSA-N
XLogP5.13
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds14
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500304.50
LogP ≤ 55.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

sodium;hydride;(Z)-octadec-9-ene-1-sulfonic acid
CID 173328346
tetradec-3-ene-1-sulfonic acid
CID 54404053
(Z)-tridec-2-ene-1-sulfonic acid
CID 139805956
nonadec-2-ene-1-sulfonic acid
CID 54546820
(E)-octacos-2-ene-1-sulfonic acid
CID 90188027
10-nonoxydec-7-ene-1-sulfonic acid
CID 74380555
decane-1-sulfonic acid
CID 157391186
3-sulfopropyl-tris[(E)-tridec-1-enyl]azanium
CID 101285587
tris[(E)-dec-1-enyl]-(3-sulfopropyl)azanium
CID 101285581
4-[[(Z)-octadec-9-enoyl]amino]butane-1-sulfonic acid
CID 101284550
3-[[(Z)-docos-13-enoyl]amino]propane-1-sulfonic acid
CID 101283868
azanium octadecane-1-sulfonic acid
CID 20560144

Frequently Asked Questions

What is the IUPAC name of hexadec-4-ene-1-sulfonic acid?
The IUPAC name of hexadec-4-ene-1-sulfonic acid (CID 54039350) is hexadec-4-ene-1-sulfonic acid.
What is the SMILES notation for hexadec-4-ene-1-sulfonic acid?
The canonical SMILES for hexadec-4-ene-1-sulfonic acid is CCCCCCCCCCCC=CCCCS(=O)(=O)O.
What is the InChIKey of hexadec-4-ene-1-sulfonic acid?
The InChIKey is LLGANBUWNONWSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H32O3S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20(17,18)19/h12-13H,2-11,14-16H2,1H3,(H,17,18,19).
What are the key properties of hexadec-4-ene-1-sulfonic acid?
hexadec-4-ene-1-sulfonic acid has a molecular weight of 304.50 g/mol, XLogP of 5.13, 14 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for hexadec-4-ene-1-sulfonic acid is sourced from PubChem (CID 54039350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).