1,2,2-trichloroethyl hydrogen sulfate

C2H3Cl3O4S — CID 174968956

IUPAC1,2,2-trichloroethyl hydrogen sulfate
SMILESO=S(=O)(O)OC(Cl)C(Cl)Cl
InChIInChI=1S/C2H3Cl3O4S/c3-1(4)2(5)9-10(6,7)8/h1-2H,(H,6,7,8)
InChIKeyJJTFUXDISFNYQU-UHFFFAOYSA-N
MW229.47 g/mol
LogP1.17
Rot. Bonds3

About 1,2,2-trichloroethyl hydrogen sulfate

1,2,2-trichloroethyl hydrogen sulfate (PubChem CID 174968956) has the molecular formula C2H3Cl3O4S and a molecular weight of 229.47 g/mol. Its IUPAC name is 1,2,2-trichloroethyl hydrogen sulfate.

Molecular Properties

Compound Name1,2,2-trichloroethyl hydrogen sulfate
PubChem CID174968956
Molecular FormulaC2H3Cl3O4S
Molecular Weight229.47 g/mol
Exact Mass227.88
IUPAC Name1,2,2-trichloroethyl hydrogen sulfate
SMILESO=S(=O)(O)OC(Cl)C(Cl)Cl
InChIInChI=1S/C2H3Cl3O4S/c3-1(4)2(5)9-10(6,7)8/h1-2H,(H,6,7,8)
InChIKeyJJTFUXDISFNYQU-UHFFFAOYSA-N
XLogP1.17
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.47
LogP ≤ 51.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

1,2,2-trichloroethyl trifluoromethanesulfonate
CID 12599142
1,2,2-trisulfooxyethyl hydrogen sulfate
CID 118687560
1-chloropropyl hydrogen sulfate
CID 21327629
propan-2-yl hydrogen sulfate;zirconium
CID 175368295
[hydroxy(methoxy)methyl] hydrogen sulfate
CID 88715714
2,3-disulfooxybutanedioic acid
CID 138674828
3-methylbutan-2-yl hydrogen sulfate
CID 87155723
1,2,2-trifluoroethyl hydrogen sulfate
CID 23283868
[(2R,3R)-1,4-dichloro-3-hydroxybutan-2-yl] hydrogen sulfate
CID 142645299
chloroform;methanesulfonic acid
CID 158495186
chloro hydrogen sulfate;iron
CID 173330571
(2-chloro-2-hydroxyethyl) hydrogen sulfate
CID 174412546

Frequently Asked Questions

What is the IUPAC name of 1,2,2-trichloroethyl hydrogen sulfate?
The IUPAC name of 1,2,2-trichloroethyl hydrogen sulfate (CID 174968956) is 1,2,2-trichloroethyl hydrogen sulfate.
What is the SMILES notation for 1,2,2-trichloroethyl hydrogen sulfate?
The canonical SMILES for 1,2,2-trichloroethyl hydrogen sulfate is O=S(=O)(O)OC(Cl)C(Cl)Cl.
What is the InChIKey of 1,2,2-trichloroethyl hydrogen sulfate?
The InChIKey is JJTFUXDISFNYQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C2H3Cl3O4S/c3-1(4)2(5)9-10(6,7)8/h1-2H,(H,6,7,8).
What are the key properties of 1,2,2-trichloroethyl hydrogen sulfate?
1,2,2-trichloroethyl hydrogen sulfate has a molecular weight of 229.47 g/mol, XLogP of 1.17, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,2-trichloroethyl hydrogen sulfate is sourced from PubChem (CID 174968956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).