nonyl(2-phenylethyl)sulfanium;propane-1-sulfonate

C20H36O3S2 — CID 159547812

IUPACnonyl(2-phenylethyl)sulfanium;propane-1-sulfonate
SMILESCCCCCCCCC[SH+]CCc1ccccc1.CCCS(=O)(=O)[O-]
InChIInChI=1S/C17H28S.C3H8O3S/c1-2-3-4-5-6-7-11-15-18-16-14-17-12-9-8-10-13-17;1-2-3-7(4,5)6/h8-10,12-13H,2-7,11,14-16H2,1H3;2-3H2,1H3,(H,4,5,6)
InChIKeyMFABUDMLSLYVIF-UHFFFAOYSA-N
MW388.64 g/mol
LogP4.74
Rot. Bonds13

About nonyl(2-phenylethyl)sulfanium;propane-1-sulfonate

nonyl(2-phenylethyl)sulfanium;propane-1-sulfonate (PubChem CID 159547812) has the molecular formula C20H36O3S2 and a molecular weight of 388.64 g/mol. Its IUPAC name is nonyl(2-phenylethyl)sulfanium;propane-1-sulfonate.

Molecular Properties

Compound Namenonyl(2-phenylethyl)sulfanium;propane-1-sulfonate
PubChem CID159547812
Molecular FormulaC20H36O3S2
Molecular Weight388.64 g/mol
Exact Mass388.21
IUPAC Namenonyl(2-phenylethyl)sulfanium;propane-1-sulfonate
SMILESCCCCCCCCC[SH+]CCc1ccccc1.CCCS(=O)(=O)[O-]
InChIInChI=1S/C17H28S.C3H8O3S/c1-2-3-4-5-6-7-11-15-18-16-14-17-12-9-8-10-13-17;1-2-3-7(4,5)6/h8-10,12-13H,2-7,11,14-16H2,1H3;2-3H2,1H3,(H,4,5,6)
InChIKeyMFABUDMLSLYVIF-UHFFFAOYSA-N
XLogP4.74
TPSA57.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.64
LogP ≤ 54.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

disodium;undecylbenzene;sulfate
CID 159605897
benzyl(dimethyl)azanium;propane-1-sulfonate
CID 22217691
sodium;benzene;dodecane-1-sulfonate
CID 87709853
octacosylbenzene
CID 14228596
octylbenzene
CID 16607
pentadecane;pentadecylbenzene
CID 174970881
octaoctacontylbenzene
CID 165359374
pentanonacontylbenzene
CID 165359347
sodium;hydride;octadecylbenzene;sulfuric acid
CID 173411990
butane-1-sulfonate;dodecane-1-sulfonate;ethanesulfonate;hexadecane-1-sulfonate;hexane-1-sulfonate;octane-1-sulfonate;hexakis(triphenylsulfanium)
CID 159975545
dimethyl-octadecyl-(2-phenylethyl)azanium;phenylmethanesulfonate
CID 141444540
hexylbenzene;hydrogen peroxide
CID 90001206

Frequently Asked Questions

What is the IUPAC name of nonyl(2-phenylethyl)sulfanium;propane-1-sulfonate?
The IUPAC name of nonyl(2-phenylethyl)sulfanium;propane-1-sulfonate (CID 159547812) is nonyl(2-phenylethyl)sulfanium;propane-1-sulfonate.
What is the SMILES notation for nonyl(2-phenylethyl)sulfanium;propane-1-sulfonate?
The canonical SMILES for nonyl(2-phenylethyl)sulfanium;propane-1-sulfonate is CCCCCCCCC[SH+]CCc1ccccc1.CCCS(=O)(=O)[O-].
What is the InChIKey of nonyl(2-phenylethyl)sulfanium;propane-1-sulfonate?
The InChIKey is MFABUDMLSLYVIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28S.C3H8O3S/c1-2-3-4-5-6-7-11-15-18-16-14-17-12-9-8-10-13-17;1-2-3-7(4,5)6/h8-10,12-13H,2-7,11,14-16H2,1H3;2-3H2,1H3,(H,4,5,6).
What are the key properties of nonyl(2-phenylethyl)sulfanium;propane-1-sulfonate?
nonyl(2-phenylethyl)sulfanium;propane-1-sulfonate has a molecular weight of 388.64 g/mol, XLogP of 4.74, 13 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for nonyl(2-phenylethyl)sulfanium;propane-1-sulfonate is sourced from PubChem (CID 159547812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).