(2-methyl-2-undecyl-1,3-dioxolan-4-yl)methyl hydrogen sulfate

C16H32O6S — CID 101039076

IUPAC(2-methyl-2-undecyl-1,3-dioxolan-4-yl)methyl hydrogen sulfate
SMILESCCCCCCCCCCCC1(C)OCC(COS(=O)(=O)O)O1
InChIInChI=1S/C16H32O6S/c1-3-4-5-6-7-8-9-10-11-12-16(2)20-13-15(22-16)14-21-23(17,18)19/h15H,3-14H2,1-2H3,(H,17,18,19)
InChIKeyVKFLLVZZLOLZMK-UHFFFAOYSA-N
MW352.49 g/mol
LogP3.86
Rot. Bonds13

About (2-methyl-2-undecyl-1,3-dioxolan-4-yl)methyl hydrogen sulfate

(2-methyl-2-undecyl-1,3-dioxolan-4-yl)methyl hydrogen sulfate (PubChem CID 101039076) has the molecular formula C16H32O6S and a molecular weight of 352.49 g/mol. Its IUPAC name is (2-methyl-2-undecyl-1,3-dioxolan-4-yl)methyl hydrogen sulfate.

Molecular Properties

Compound Name(2-methyl-2-undecyl-1,3-dioxolan-4-yl)methyl hydrogen sulfate
PubChem CID101039076
Molecular FormulaC16H32O6S
Molecular Weight352.49 g/mol
Exact Mass352.19
IUPAC Name(2-methyl-2-undecyl-1,3-dioxolan-4-yl)methyl hydrogen sulfate
SMILESCCCCCCCCCCCC1(C)OCC(COS(=O)(=O)O)O1
InChIInChI=1S/C16H32O6S/c1-3-4-5-6-7-8-9-10-11-12-16(2)20-13-15(22-16)14-21-23(17,18)19/h15H,3-14H2,1-2H3,(H,17,18,19)
InChIKeyVKFLLVZZLOLZMK-UHFFFAOYSA-N
XLogP3.86
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.49
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 (2-methyl-2-undecyl-1,3-dioxolan-4-yl)methyl hydrogen sulfate?
The IUPAC name of (2-methyl-2-undecyl-1,3-dioxolan-4-yl)methyl hydrogen sulfate (CID 101039076) is (2-methyl-2-undecyl-1,3-dioxolan-4-yl)methyl hydrogen sulfate.
What is the SMILES notation for (2-methyl-2-undecyl-1,3-dioxolan-4-yl)methyl hydrogen sulfate?
The canonical SMILES for (2-methyl-2-undecyl-1,3-dioxolan-4-yl)methyl hydrogen sulfate is CCCCCCCCCCCC1(C)OCC(COS(=O)(=O)O)O1.
What is the InChIKey of (2-methyl-2-undecyl-1,3-dioxolan-4-yl)methyl hydrogen sulfate?
The InChIKey is VKFLLVZZLOLZMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H32O6S/c1-3-4-5-6-7-8-9-10-11-12-16(2)20-13-15(22-16)14-21-23(17,18)19/h15H,3-14H2,1-2H3,(H,17,18,19).
What are the key properties of (2-methyl-2-undecyl-1,3-dioxolan-4-yl)methyl hydrogen sulfate?
(2-methyl-2-undecyl-1,3-dioxolan-4-yl)methyl hydrogen sulfate has a molecular weight of 352.49 g/mol, XLogP of 3.86, 13 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methyl-2-undecyl-1,3-dioxolan-4-yl)methyl hydrogen sulfate is sourced from PubChem (CID 101039076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).