[(3-hexadecoxy-2-methoxypropyl)-(2-hydroxyethyl)-methyl-λ4-sulfanyl] 4-methylbenzenesulfonate

C30H56O6S2 — CID 134928538

IUPAC[(3-hexadecoxy-2-methoxypropyl)-(2-hydroxyethyl)-methyl-λ4-sulfanyl] 4-methylbenzenesulfonate
SMILESCCCCCCCCCCCCCCCCOCC(CS(C)(CCO)OS(=O)(=O)c1ccc(C)cc1)OC
InChIInChI=1S/C30H56O6S2/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-24-35-26-29(34-3)27-37(4,25-23-31)36-38(32,33)30-21-19-28(2)20-22-30/h19-22,29,31H,5-18,23-27H2,1-4H3
InChIKeyQAEDMFVACMRNOY-UHFFFAOYSA-N
MW576.91 g/mol
LogP7.55
Rot. Bonds25

About [(3-hexadecoxy-2-methoxypropyl)-(2-hydroxyethyl)-methyl-λ4-sulfanyl] 4-methylbenzenesulfonate

[(3-hexadecoxy-2-methoxypropyl)-(2-hydroxyethyl)-methyl-λ4-sulfanyl] 4-methylbenzenesulfonate (PubChem CID 134928538) has the molecular formula C30H56O6S2 and a molecular weight of 576.91 g/mol. Its IUPAC name is [(3-hexadecoxy-2-methoxypropyl)-(2-hydroxyethyl)-methyl-λ4-sulfanyl] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[(3-hexadecoxy-2-methoxypropyl)-(2-hydroxyethyl)-methyl-λ4-sulfanyl] 4-methylbenzenesulfonate
PubChem CID134928538
Molecular FormulaC30H56O6S2
Molecular Weight576.91 g/mol
Exact Mass576.35
IUPAC Name[(3-hexadecoxy-2-methoxypropyl)-(2-hydroxyethyl)-methyl-λ4-sulfanyl] 4-methylbenzenesulfonate
SMILESCCCCCCCCCCCCCCCCOCC(CS(C)(CCO)OS(=O)(=O)c1ccc(C)cc1)OC
InChIInChI=1S/C30H56O6S2/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-24-35-26-29(34-3)27-37(4,25-23-31)36-38(32,33)30-21-19-28(2)20-22-30/h19-22,29,31H,5-18,23-27H2,1-4H3
InChIKeyQAEDMFVACMRNOY-UHFFFAOYSA-N
XLogP7.55
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds25
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500576.91
LogP ≤ 57.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [(3-hexadecoxy-2-methoxypropyl)-(2-hydroxyethyl)-methyl-λ4-sulfanyl] 4-methylbenzenesulfonate with MolForge

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Related Compounds

(3-Hexadecoxy-2-methoxypropyl)-(2-hydroxyethyl)-methylsulfanium;4-methylbenzenesulfonate
CID 44304128
Sulfonium, dimethyl((tetrahydro-2-furanyl)methyl)-, 4-methylbenzenesulfonate (1:1)
CID 3062268
Sulfonium, butylmethyl((tetrahydro-2-furanyl)methyl)-, salt with 4-methylbenzenesulfonic acid (1:1)
CID 3062270
Sulfonium, dimethyl(3-(tetrahydro-2-furanyl)propyl)-, salt with 4-methylbenzenesulfonic acid (1:1)
CID 3062274
Sulfonium, dimethyl((tetrahydro-2H-pyran-2-yl)methyl)-, salt with 4-methylbenzenesulfonic acid (1:1)
CID 3062276
Sulfonium, dimethyl(2-(tetrahydro-2H-pyran-2-yl)ethyl)-, salt with 4-methylbenzenesulfonic acid (1:1)
CID 3062278
Dimethyl-2-(tetrahydro-2-furanyl)ethylsulfonium
CID 24846345
[(2S)-2-hydroxyheptyl] 4-methylbenzenesulfonate
CID 11098137
2-Hydroxy-3-(octadecyloxy)propyl 4-methylbenzenesulfonate
CID 11092300
(R)-1-O-Hexadecyl-3-(p-toluenesulfonyl)-glycerol
CID 11113448
2-(Benzenesulfonyl)heptan-3-yl 4-methylbenzenesulfonate
CID 12776927
1-Tosyltetraethylene glycol
CID 21244009

Frequently Asked Questions

What is the IUPAC name of [(3-hexadecoxy-2-methoxypropyl)-(2-hydroxyethyl)-methyl-λ4-sulfanyl] 4-methylbenzenesulfonate?
The IUPAC name of [(3-hexadecoxy-2-methoxypropyl)-(2-hydroxyethyl)-methyl-λ4-sulfanyl] 4-methylbenzenesulfonate (CID 134928538) is [(3-hexadecoxy-2-methoxypropyl)-(2-hydroxyethyl)-methyl-λ4-sulfanyl] 4-methylbenzenesulfonate.
What is the SMILES notation for [(3-hexadecoxy-2-methoxypropyl)-(2-hydroxyethyl)-methyl-λ4-sulfanyl] 4-methylbenzenesulfonate?
The canonical SMILES for [(3-hexadecoxy-2-methoxypropyl)-(2-hydroxyethyl)-methyl-λ4-sulfanyl] 4-methylbenzenesulfonate is CCCCCCCCCCCCCCCCOCC(CS(C)(CCO)OS(=O)(=O)c1ccc(C)cc1)OC.
What is the InChIKey of [(3-hexadecoxy-2-methoxypropyl)-(2-hydroxyethyl)-methyl-λ4-sulfanyl] 4-methylbenzenesulfonate?
The InChIKey is QAEDMFVACMRNOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H56O6S2/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-24-35-26-29(34-3)27-37(4,25-23-31)36-38(32,33)30-21-19-28(2)20-22-30/h19-22,29,31H,5-18,23-27H2,1-4H3.
What are the key properties of [(3-hexadecoxy-2-methoxypropyl)-(2-hydroxyethyl)-methyl-λ4-sulfanyl] 4-methylbenzenesulfonate?
[(3-hexadecoxy-2-methoxypropyl)-(2-hydroxyethyl)-methyl-λ4-sulfanyl] 4-methylbenzenesulfonate has a molecular weight of 576.91 g/mol, XLogP of 7.55, 25 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3-hexadecoxy-2-methoxypropyl)-(2-hydroxyethyl)-methyl-λ4-sulfanyl] 4-methylbenzenesulfonate is sourced from PubChem (CID 134928538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).