1,2,2-trisulfooxyethyl hydrogen sulfate

C2H6O16S4 — CID 118687560

IUPAC1,2,2-trisulfooxyethyl hydrogen sulfate
SMILESO=S(=O)(O)OC(OS(=O)(=O)O)C(OS(=O)(=O)O)OS(=O)(=O)O
InChIInChI=1S/C2H6O16S4/c3-19(4,5)15-1(16-20(6,7)8)2(17-21(9,10)11)18-22(12,13)14/h1-2H,(H,3,4,5)(H,6,7,8)(H,9,10,11)(H,12,13,14)
InChIKeyWFSVYGKLBHEVMF-UHFFFAOYSA-N
MW414.32 g/mol
LogP-3.08
Rot. Bonds9

About 1,2,2-trisulfooxyethyl hydrogen sulfate

1,2,2-trisulfooxyethyl hydrogen sulfate (PubChem CID 118687560) has the molecular formula C2H6O16S4 and a molecular weight of 414.32 g/mol. Its IUPAC name is 1,2,2-trisulfooxyethyl hydrogen sulfate.

Molecular Properties

Compound Name1,2,2-trisulfooxyethyl hydrogen sulfate
PubChem CID118687560
Molecular FormulaC2H6O16S4
Molecular Weight414.32 g/mol
Exact Mass413.85
IUPAC Name1,2,2-trisulfooxyethyl hydrogen sulfate
SMILESO=S(=O)(O)OC(OS(=O)(=O)O)C(OS(=O)(=O)O)OS(=O)(=O)O
InChIInChI=1S/C2H6O16S4/c3-19(4,5)15-1(16-20(6,7)8)2(17-21(9,10)11)18-22(12,13)14/h1-2H,(H,3,4,5)(H,6,7,8)(H,9,10,11)(H,12,13,14)
InChIKeyWFSVYGKLBHEVMF-UHFFFAOYSA-N
XLogP-3.08
TPSA254.40 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.32
LogP ≤ 5-3.08
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze 1,2,2-trisulfooxyethyl 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

propan-2-yl hydrogen sulfate;zirconium
CID 175368295
2,3-disulfooxybutanedioic acid
CID 138674828
1,2,2-trichloroethyl hydrogen sulfate
CID 174968956
3-methylbutan-2-yl hydrogen sulfate
CID 87155723
1,2,2-trifluoroethyl hydrogen sulfate
CID 23283868
[hydroxy(methoxy)methyl] hydrogen sulfate
CID 88715714
guanidine;propan-2-yl hydrogen sulfate
CID 175078270
1-chloropropyl hydrogen sulfate
CID 21327629
1-sulfooxypropane-1-sulfonic acid
CID 87984449
sulfooxy hydrogen sulfate
CID 24413
pentan-2-yl hydrogen sulfate
CID 23335662
[(2S)-5-methylhexan-2-yl] hydrogen sulfate
CID 89320849

Frequently Asked Questions

What is the IUPAC name of 1,2,2-trisulfooxyethyl hydrogen sulfate?
The IUPAC name of 1,2,2-trisulfooxyethyl hydrogen sulfate (CID 118687560) is 1,2,2-trisulfooxyethyl hydrogen sulfate.
What is the SMILES notation for 1,2,2-trisulfooxyethyl hydrogen sulfate?
The canonical SMILES for 1,2,2-trisulfooxyethyl hydrogen sulfate is O=S(=O)(O)OC(OS(=O)(=O)O)C(OS(=O)(=O)O)OS(=O)(=O)O.
What is the InChIKey of 1,2,2-trisulfooxyethyl hydrogen sulfate?
The InChIKey is WFSVYGKLBHEVMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C2H6O16S4/c3-19(4,5)15-1(16-20(6,7)8)2(17-21(9,10)11)18-22(12,13)14/h1-2H,(H,3,4,5)(H,6,7,8)(H,9,10,11)(H,12,13,14).
What are the key properties of 1,2,2-trisulfooxyethyl hydrogen sulfate?
1,2,2-trisulfooxyethyl hydrogen sulfate has a molecular weight of 414.32 g/mol, XLogP of -3.08, 9 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,2-trisulfooxyethyl hydrogen sulfate is sourced from PubChem (CID 118687560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).