2,2-dihexoxypropyl hydrogen sulfate

C15H32O6S — CID 46945114

IUPAC2,2-dihexoxypropyl hydrogen sulfate
SMILESCCCCCCOC(C)(COS(=O)(=O)O)OCCCCCC
InChIInChI=1S/C15H32O6S/c1-4-6-8-10-12-19-15(3,14-21-22(16,17)18)20-13-11-9-7-5-2/h4-14H2,1-3H3,(H,16,17,18)
InChIKeyVAPAGBWUNMLQDZ-UHFFFAOYSA-N
MW340.48 g/mol
LogP3.72
Rot. Bonds15

About 2,2-dihexoxypropyl hydrogen sulfate

2,2-dihexoxypropyl hydrogen sulfate (PubChem CID 46945114) has the molecular formula C15H32O6S and a molecular weight of 340.48 g/mol. Its IUPAC name is 2,2-dihexoxypropyl hydrogen sulfate.

Molecular Properties

Compound Name2,2-dihexoxypropyl hydrogen sulfate
PubChem CID46945114
Molecular FormulaC15H32O6S
Molecular Weight340.48 g/mol
Exact Mass340.19
IUPAC Name2,2-dihexoxypropyl hydrogen sulfate
SMILESCCCCCCOC(C)(COS(=O)(=O)O)OCCCCCC
InChIInChI=1S/C15H32O6S/c1-4-6-8-10-12-19-15(3,14-21-22(16,17)18)20-13-11-9-7-5-2/h4-14H2,1-3H3,(H,16,17,18)
InChIKeyVAPAGBWUNMLQDZ-UHFFFAOYSA-N
XLogP3.72
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.48
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

1-(2-heptoxy-1-sulfosulfonyloxypropan-2-yl)oxyheptane
CID 88849128
decyl hydrogen sulfate;dodecyl hydrogen sulfate
CID 87746197
Sodiumn-tridecylsulphate
CID 131877406
CID 87182380
CID 87182380
tridecyl hydrogen sulfate;hydrate
CID 88668618
alumane;octadecyl hydrogen sulfate
CID 175420064
magnesium icosyl hydrogen sulfate
CID 21125099
CID 170845374
CID 170845374
azanium decyl hydrogen sulfate
CID 21115891
sodium;dodecyl hydrogen sulfate;hydride
CID 173193135
butyl hydrogen sulfate;heptane
CID 175360663
1-dodecoxy-1-hydroxypropane-1-sulfonic acid
CID 20542350

Frequently Asked Questions

What is the IUPAC name of 2,2-dihexoxypropyl hydrogen sulfate?
The IUPAC name of 2,2-dihexoxypropyl hydrogen sulfate (CID 46945114) is 2,2-dihexoxypropyl hydrogen sulfate.
What is the SMILES notation for 2,2-dihexoxypropyl hydrogen sulfate?
The canonical SMILES for 2,2-dihexoxypropyl hydrogen sulfate is CCCCCCOC(C)(COS(=O)(=O)O)OCCCCCC.
What is the InChIKey of 2,2-dihexoxypropyl hydrogen sulfate?
The InChIKey is VAPAGBWUNMLQDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H32O6S/c1-4-6-8-10-12-19-15(3,14-21-22(16,17)18)20-13-11-9-7-5-2/h4-14H2,1-3H3,(H,16,17,18).
What are the key properties of 2,2-dihexoxypropyl hydrogen sulfate?
2,2-dihexoxypropyl hydrogen sulfate has a molecular weight of 340.48 g/mol, XLogP of 3.72, 15 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dihexoxypropyl hydrogen sulfate is sourced from PubChem (CID 46945114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).