(2-dodecan-6-yl-1,3-dioxolan-4-yl)methyl hydrogen sulfate

C16H32O6S — CID 168787589

IUPAC(2-dodecan-6-yl-1,3-dioxolan-4-yl)methyl hydrogen sulfate
SMILESCCCCCCC(CCCCC)C1OCC(COS(=O)(=O)O)O1
InChIInChI=1S/C16H32O6S/c1-3-5-7-9-11-14(10-8-6-4-2)16-20-12-15(22-16)13-21-23(17,18)19/h14-16H,3-13H2,1-2H3,(H,17,18,19)
InChIKeyHDIYOYFKKBIRFW-UHFFFAOYSA-N
MW352.49 g/mol
LogP3.71
Rot. Bonds13

About (2-dodecan-6-yl-1,3-dioxolan-4-yl)methyl hydrogen sulfate

(2-dodecan-6-yl-1,3-dioxolan-4-yl)methyl hydrogen sulfate (PubChem CID 168787589) has the molecular formula C16H32O6S and a molecular weight of 352.49 g/mol. Its IUPAC name is (2-dodecan-6-yl-1,3-dioxolan-4-yl)methyl hydrogen sulfate.

Molecular Properties

Compound Name(2-dodecan-6-yl-1,3-dioxolan-4-yl)methyl hydrogen sulfate
PubChem CID168787589
Molecular FormulaC16H32O6S
Molecular Weight352.49 g/mol
Exact Mass352.19
IUPAC Name(2-dodecan-6-yl-1,3-dioxolan-4-yl)methyl hydrogen sulfate
SMILESCCCCCCC(CCCCC)C1OCC(COS(=O)(=O)O)O1
InChIInChI=1S/C16H32O6S/c1-3-5-7-9-11-14(10-8-6-4-2)16-20-12-15(22-16)13-21-23(17,18)19/h14-16H,3-13H2,1-2H3,(H,17,18,19)
InChIKeyHDIYOYFKKBIRFW-UHFFFAOYSA-N
XLogP3.71
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 ≤ 53.71
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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Related Compounds

(2-methyl-2-undecyl-1,3-dioxolan-4-yl)methyl hydrogen sulfate
CID 101039076
2-(4-ethylmorpholin-3-yl)octadecyl hydrogen sulfate
CID 154635962
oxiran-2-ylmethyl 2-octyldodecanoate
CID 54142848
2-heptyldecyl hydrogen sulfate
CID 101287305
2-decylhenicosyl hydrogen sulfate
CID 101287509
2-heptadecyltetracosyl hydrogen sulfate
CID 101289299
2-hexadecyltricosyl hydrogen sulfate
CID 101289271
2-octyltricosyl hydrogen sulfate
CID 101287411
2-heptylpentadecyl hydrogen sulfate
CID 101287323
2-nonyloctadecyl hydrogen sulfate
CID 101287447
2-undecylheptadecyl hydrogen sulfate
CID 101287541
[5-(hexylamino)-4,6-dihydroxyoxan-2-yl]methyl hydrogen sulfate
CID 59093023

Frequently Asked Questions

What is the IUPAC name of (2-dodecan-6-yl-1,3-dioxolan-4-yl)methyl hydrogen sulfate?
The IUPAC name of (2-dodecan-6-yl-1,3-dioxolan-4-yl)methyl hydrogen sulfate (CID 168787589) is (2-dodecan-6-yl-1,3-dioxolan-4-yl)methyl hydrogen sulfate.
What is the SMILES notation for (2-dodecan-6-yl-1,3-dioxolan-4-yl)methyl hydrogen sulfate?
The canonical SMILES for (2-dodecan-6-yl-1,3-dioxolan-4-yl)methyl hydrogen sulfate is CCCCCCC(CCCCC)C1OCC(COS(=O)(=O)O)O1.
What is the InChIKey of (2-dodecan-6-yl-1,3-dioxolan-4-yl)methyl hydrogen sulfate?
The InChIKey is HDIYOYFKKBIRFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H32O6S/c1-3-5-7-9-11-14(10-8-6-4-2)16-20-12-15(22-16)13-21-23(17,18)19/h14-16H,3-13H2,1-2H3,(H,17,18,19).
What are the key properties of (2-dodecan-6-yl-1,3-dioxolan-4-yl)methyl hydrogen sulfate?
(2-dodecan-6-yl-1,3-dioxolan-4-yl)methyl hydrogen sulfate has a molecular weight of 352.49 g/mol, XLogP of 3.71, 13 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-dodecan-6-yl-1,3-dioxolan-4-yl)methyl hydrogen sulfate is sourced from PubChem (CID 168787589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).