2-[2-methyl-4-(undecylsulfanylmethyl)-1,3-dioxolan-2-yl]ethyl sulfate

C18H35O6S2- — CID 153425949

IUPAC2-[2-methyl-4-(undecylsulfanylmethyl)-1,3-dioxolan-2-yl]ethyl sulfate
SMILESCCCCCCCCCCCSCC1COC(C)(CCOS(=O)(=O)[O-])O1
InChIInChI=1S/C18H36O6S2/c1-3-4-5-6-7-8-9-10-11-14-25-16-17-15-22-18(2,24-17)12-13-23-26(19,20)21/h17H,3-16H2,1-2H3,(H,19,20,21)/p-1
InChIKeyQWBWYFSCFQWQCT-UHFFFAOYSA-M
MW411.61 g/mol
LogP4.25
Rot. Bonds16

About 2-[2-methyl-4-(undecylsulfanylmethyl)-1,3-dioxolan-2-yl]ethyl sulfate

2-[2-methyl-4-(undecylsulfanylmethyl)-1,3-dioxolan-2-yl]ethyl sulfate (PubChem CID 153425949) has the molecular formula C18H35O6S2- and a molecular weight of 411.61 g/mol. Its IUPAC name is 2-[2-methyl-4-(undecylsulfanylmethyl)-1,3-dioxolan-2-yl]ethyl sulfate.

Molecular Properties

Compound Name2-[2-methyl-4-(undecylsulfanylmethyl)-1,3-dioxolan-2-yl]ethyl sulfate
PubChem CID153425949
Molecular FormulaC18H35O6S2-
Molecular Weight411.61 g/mol
Exact Mass411.19
IUPAC Name2-[2-methyl-4-(undecylsulfanylmethyl)-1,3-dioxolan-2-yl]ethyl sulfate
SMILESCCCCCCCCCCCSCC1COC(C)(CCOS(=O)(=O)[O-])O1
InChIInChI=1S/C18H36O6S2/c1-3-4-5-6-7-8-9-10-11-14-25-16-17-15-22-18(2,24-17)12-13-23-26(19,20)21/h17H,3-16H2,1-2H3,(H,19,20,21)/p-1
InChIKeyQWBWYFSCFQWQCT-UHFFFAOYSA-M
XLogP4.25
TPSA84.89 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds16
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.61
LogP ≤ 54.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[2-methyl-4-(undecylsulfanylmethyl)-1,3-dioxolan-2-yl]ethyl sulfate?
The IUPAC name of 2-[2-methyl-4-(undecylsulfanylmethyl)-1,3-dioxolan-2-yl]ethyl sulfate (CID 153425949) is 2-[2-methyl-4-(undecylsulfanylmethyl)-1,3-dioxolan-2-yl]ethyl sulfate.
What is the SMILES notation for 2-[2-methyl-4-(undecylsulfanylmethyl)-1,3-dioxolan-2-yl]ethyl sulfate?
The canonical SMILES for 2-[2-methyl-4-(undecylsulfanylmethyl)-1,3-dioxolan-2-yl]ethyl sulfate is CCCCCCCCCCCSCC1COC(C)(CCOS(=O)(=O)[O-])O1.
What is the InChIKey of 2-[2-methyl-4-(undecylsulfanylmethyl)-1,3-dioxolan-2-yl]ethyl sulfate?
The InChIKey is QWBWYFSCFQWQCT-UHFFFAOYSA-M. The full InChI is InChI=1S/C18H36O6S2/c1-3-4-5-6-7-8-9-10-11-14-25-16-17-15-22-18(2,24-17)12-13-23-26(19,20)21/h17H,3-16H2,1-2H3,(H,19,20,21)/p-1.
What are the key properties of 2-[2-methyl-4-(undecylsulfanylmethyl)-1,3-dioxolan-2-yl]ethyl sulfate?
2-[2-methyl-4-(undecylsulfanylmethyl)-1,3-dioxolan-2-yl]ethyl sulfate has a molecular weight of 411.61 g/mol, XLogP of 4.25, 16 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-methyl-4-(undecylsulfanylmethyl)-1,3-dioxolan-2-yl]ethyl sulfate is sourced from PubChem (CID 153425949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).