2-tetradecylsulfanylethyl ethanesulfonate

C18H38O3S2 — CID 88790035

IUPAC2-tetradecylsulfanylethyl ethanesulfonate
SMILESCCCCCCCCCCCCCCSCCOS(=O)(=O)CC
InChIInChI=1S/C18H38O3S2/c1-3-5-6-7-8-9-10-11-12-13-14-15-17-22-18-16-21-23(19,20)4-2/h3-18H2,1-2H3
InChIKeyHCNVOUFPYBIZJU-UHFFFAOYSA-N
MW366.63 g/mol
LogP5.79
Rot. Bonds18

About 2-tetradecylsulfanylethyl ethanesulfonate

2-tetradecylsulfanylethyl ethanesulfonate (PubChem CID 88790035) has the molecular formula C18H38O3S2 and a molecular weight of 366.63 g/mol. Its IUPAC name is 2-tetradecylsulfanylethyl ethanesulfonate.

Molecular Properties

Compound Name2-tetradecylsulfanylethyl ethanesulfonate
PubChem CID88790035
Molecular FormulaC18H38O3S2
Molecular Weight366.63 g/mol
Exact Mass366.23
IUPAC Name2-tetradecylsulfanylethyl ethanesulfonate
SMILESCCCCCCCCCCCCCCSCCOS(=O)(=O)CC
InChIInChI=1S/C18H38O3S2/c1-3-5-6-7-8-9-10-11-12-13-14-15-17-22-18-16-21-23(19,20)4-2/h3-18H2,1-2H3
InChIKeyHCNVOUFPYBIZJU-UHFFFAOYSA-N
XLogP5.79
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds18
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500366.63
LogP ≤ 55.79
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_1', 'substructure': 'N/A'}

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Related Compounds

2-ethylsulfanylethyl ethanesulfonate
CID 139906268
pentyl ethanesulfonate
CID 19609002
1-[2-(2-octylsulfanylethoxy)ethylsulfanyl]octane
CID 175705255
1-hexylsulfanyloctadecane
CID 21424485
1-octadecylsulfanyloctacosane
CID 87077538
1-hexylsulfanyl-8-pentylsulfanyloctane
CID 167032436
1-nonylsulfanyldodecane
CID 87077738
1-dodecylsulfanylicosane
CID 87077505
1-tetracosylsulfanyltetracosane
CID 14647813
1-hexylsulfanyloctane
CID 15742910
1-hexylsulfanylicosane
CID 87077585
1-tetracosylsulfanyloctacosane
CID 87077758

Frequently Asked Questions

What is the IUPAC name of 2-tetradecylsulfanylethyl ethanesulfonate?
The IUPAC name of 2-tetradecylsulfanylethyl ethanesulfonate (CID 88790035) is 2-tetradecylsulfanylethyl ethanesulfonate.
What is the SMILES notation for 2-tetradecylsulfanylethyl ethanesulfonate?
The canonical SMILES for 2-tetradecylsulfanylethyl ethanesulfonate is CCCCCCCCCCCCCCSCCOS(=O)(=O)CC.
What is the InChIKey of 2-tetradecylsulfanylethyl ethanesulfonate?
The InChIKey is HCNVOUFPYBIZJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H38O3S2/c1-3-5-6-7-8-9-10-11-12-13-14-15-17-22-18-16-21-23(19,20)4-2/h3-18H2,1-2H3.
What are the key properties of 2-tetradecylsulfanylethyl ethanesulfonate?
2-tetradecylsulfanylethyl ethanesulfonate has a molecular weight of 366.63 g/mol, XLogP of 5.79, 18 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tetradecylsulfanylethyl ethanesulfonate is sourced from PubChem (CID 88790035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).