3-tetradecan-2-ylsulfanylpropane-1-sulfonate

C17H35O3S2- — CID 59222637

IUPAC3-tetradecan-2-ylsulfanylpropane-1-sulfonate
SMILESCCCCCCCCCCCCC(C)SCCCS(=O)(=O)[O-]
InChIInChI=1S/C17H36O3S2/c1-3-4-5-6-7-8-9-10-11-12-14-17(2)21-15-13-16-22(18,19)20/h17H,3-16H2,1-2H3,(H,18,19,20)/p-1
InChIKeyASJIJRBIYFNQCU-UHFFFAOYSA-M
MW351.60 g/mol
LogP5.35
Rot. Bonds16

About 3-tetradecan-2-ylsulfanylpropane-1-sulfonate

3-tetradecan-2-ylsulfanylpropane-1-sulfonate (PubChem CID 59222637) has the molecular formula C17H35O3S2- and a molecular weight of 351.60 g/mol. Its IUPAC name is 3-tetradecan-2-ylsulfanylpropane-1-sulfonate.

Molecular Properties

Compound Name3-tetradecan-2-ylsulfanylpropane-1-sulfonate
PubChem CID59222637
Molecular FormulaC17H35O3S2-
Molecular Weight351.60 g/mol
Exact Mass351.20
IUPAC Name3-tetradecan-2-ylsulfanylpropane-1-sulfonate
SMILESCCCCCCCCCCCCC(C)SCCCS(=O)(=O)[O-]
InChIInChI=1S/C17H36O3S2/c1-3-4-5-6-7-8-9-10-11-12-14-17(2)21-15-13-16-22(18,19)20/h17H,3-16H2,1-2H3,(H,18,19,20)/p-1
InChIKeyASJIJRBIYFNQCU-UHFFFAOYSA-M
XLogP5.35
TPSA57.20 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500351.60
LogP ≤ 55.35
H-Bond Donors ≤ 50
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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Frequently Asked Questions

What is the IUPAC name of 3-tetradecan-2-ylsulfanylpropane-1-sulfonate?
The IUPAC name of 3-tetradecan-2-ylsulfanylpropane-1-sulfonate (CID 59222637) is 3-tetradecan-2-ylsulfanylpropane-1-sulfonate.
What is the SMILES notation for 3-tetradecan-2-ylsulfanylpropane-1-sulfonate?
The canonical SMILES for 3-tetradecan-2-ylsulfanylpropane-1-sulfonate is CCCCCCCCCCCCC(C)SCCCS(=O)(=O)[O-].
What is the InChIKey of 3-tetradecan-2-ylsulfanylpropane-1-sulfonate?
The InChIKey is ASJIJRBIYFNQCU-UHFFFAOYSA-M. The full InChI is InChI=1S/C17H36O3S2/c1-3-4-5-6-7-8-9-10-11-12-14-17(2)21-15-13-16-22(18,19)20/h17H,3-16H2,1-2H3,(H,18,19,20)/p-1.
What are the key properties of 3-tetradecan-2-ylsulfanylpropane-1-sulfonate?
3-tetradecan-2-ylsulfanylpropane-1-sulfonate has a molecular weight of 351.60 g/mol, XLogP of 5.35, 16 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tetradecan-2-ylsulfanylpropane-1-sulfonate is sourced from PubChem (CID 59222637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).