2,2-dihydroxyoctadecyl hydrogen sulfate

C18H38O6S — CID 175886358

IUPAC2,2-dihydroxyoctadecyl hydrogen sulfate
SMILESCCCCCCCCCCCCCCCCC(O)(O)COS(=O)(=O)O
InChIInChI=1S/C18H38O6S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-18(19,20)17-24-25(21,22)23/h19-20H,2-17H2,1H3,(H,21,22,23)
InChIKeyOGYVNPXITKJXED-UHFFFAOYSA-N
MW382.56 g/mol
LogP4.36
Rot. Bonds18

About 2,2-dihydroxyoctadecyl hydrogen sulfate

2,2-dihydroxyoctadecyl hydrogen sulfate (PubChem CID 175886358) has the molecular formula C18H38O6S and a molecular weight of 382.56 g/mol. Its IUPAC name is 2,2-dihydroxyoctadecyl hydrogen sulfate.

Molecular Properties

Compound Name2,2-dihydroxyoctadecyl hydrogen sulfate
PubChem CID175886358
Molecular FormulaC18H38O6S
Molecular Weight382.56 g/mol
Exact Mass382.24
IUPAC Name2,2-dihydroxyoctadecyl hydrogen sulfate
SMILESCCCCCCCCCCCCCCCCC(O)(O)COS(=O)(=O)O
InChIInChI=1S/C18H38O6S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-18(19,20)17-24-25(21,22)23/h19-20H,2-17H2,1H3,(H,21,22,23)
InChIKeyOGYVNPXITKJXED-UHFFFAOYSA-N
XLogP4.36
TPSA104.06 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds18
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.56
LogP ≤ 54.36
H-Bond Donors ≤ 53
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'}

Analyze 2,2-dihydroxyoctadecyl hydrogen sulfate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2,2-dihexoxypropyl hydrogen sulfate
CID 46945114
4,4-dimethyldecyl hydrogen sulfate
CID 134206518
docosane-10,10-diol
CID 20528880
9-octylheptadecan-9-amine;octyl hydrogen sulfate
CID 173131161
decyl hydrogen sulfate;dodecyl hydrogen sulfate
CID 87746197
butyl hydrogen sulfate;heptane
CID 175360663
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

Frequently Asked Questions

What is the IUPAC name of 2,2-dihydroxyoctadecyl hydrogen sulfate?
The IUPAC name of 2,2-dihydroxyoctadecyl hydrogen sulfate (CID 175886358) is 2,2-dihydroxyoctadecyl hydrogen sulfate.
What is the SMILES notation for 2,2-dihydroxyoctadecyl hydrogen sulfate?
The canonical SMILES for 2,2-dihydroxyoctadecyl hydrogen sulfate is CCCCCCCCCCCCCCCCC(O)(O)COS(=O)(=O)O.
What is the InChIKey of 2,2-dihydroxyoctadecyl hydrogen sulfate?
The InChIKey is OGYVNPXITKJXED-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H38O6S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-18(19,20)17-24-25(21,22)23/h19-20H,2-17H2,1H3,(H,21,22,23).
What are the key properties of 2,2-dihydroxyoctadecyl hydrogen sulfate?
2,2-dihydroxyoctadecyl hydrogen sulfate has a molecular weight of 382.56 g/mol, XLogP of 4.36, 18 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dihydroxyoctadecyl hydrogen sulfate is sourced from PubChem (CID 175886358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).