1-dodecylsulfanylethanesulfonic acid

C14H30O3S2 — CID 154112952

IUPAC1-dodecylsulfanylethanesulfonic acid
SMILESCCCCCCCCCCCCSC(C)S(=O)(=O)O
InChIInChI=1S/C14H30O3S2/c1-3-4-5-6-7-8-9-10-11-12-13-18-14(2)19(15,16)17/h14H,3-13H2,1-2H3,(H,15,16,17)
InChIKeyUFELSQXVXNTCJU-UHFFFAOYSA-N
MW310.52 g/mol
LogP4.87
Rot. Bonds13

About 1-dodecylsulfanylethanesulfonic acid

1-dodecylsulfanylethanesulfonic acid (PubChem CID 154112952) has the molecular formula C14H30O3S2 and a molecular weight of 310.52 g/mol. Its IUPAC name is 1-dodecylsulfanylethanesulfonic acid.

Molecular Properties

Compound Name1-dodecylsulfanylethanesulfonic acid
PubChem CID154112952
Molecular FormulaC14H30O3S2
Molecular Weight310.52 g/mol
Exact Mass310.16
IUPAC Name1-dodecylsulfanylethanesulfonic acid
SMILESCCCCCCCCCCCCSC(C)S(=O)(=O)O
InChIInChI=1S/C14H30O3S2/c1-3-4-5-6-7-8-9-10-11-12-13-18-14(2)19(15,16)17/h14H,3-13H2,1-2H3,(H,15,16,17)
InChIKeyUFELSQXVXNTCJU-UHFFFAOYSA-N
XLogP4.87
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.52
LogP ≤ 54.87
H-Bond Donors ≤ 51
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 1-dodecylsulfanylethanesulfonic 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

heptane;propan-2-ol;sulfuric acid
CID 87329461
1-sulfosulfanyldodecane
CID 10357698
sulfuric acid;tridecane
CID 91872702
pentadecane-2-sulfonic acid
CID 22415353
dodecane-2-sulfonic acid
CID 18963549
sodium;sulfuric acid;tetradecane
CID 170922474
2-dotriacontylsulfanylpropanoic acid
CID 175148208
sulfuric acid;tetradecan-1-ol
CID 87699970
sulfuric acid;trihexyl(methyl)phosphanium
CID 118386562
heptatriacontane-12-sulfonic acid
CID 175166890
octadecane-9-sulfonic acid
CID 19700233
tritetracontane-14-sulfonic acid
CID 151699628

Frequently Asked Questions

What is the IUPAC name of 1-dodecylsulfanylethanesulfonic acid?
The IUPAC name of 1-dodecylsulfanylethanesulfonic acid (CID 154112952) is 1-dodecylsulfanylethanesulfonic acid.
What is the SMILES notation for 1-dodecylsulfanylethanesulfonic acid?
The canonical SMILES for 1-dodecylsulfanylethanesulfonic acid is CCCCCCCCCCCCSC(C)S(=O)(=O)O.
What is the InChIKey of 1-dodecylsulfanylethanesulfonic acid?
The InChIKey is UFELSQXVXNTCJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H30O3S2/c1-3-4-5-6-7-8-9-10-11-12-13-18-14(2)19(15,16)17/h14H,3-13H2,1-2H3,(H,15,16,17).
What are the key properties of 1-dodecylsulfanylethanesulfonic acid?
1-dodecylsulfanylethanesulfonic acid has a molecular weight of 310.52 g/mol, XLogP of 4.87, 13 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-dodecylsulfanylethanesulfonic acid is sourced from PubChem (CID 154112952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).