3,3,3-trichloropropyl hydrogen carbonate

C4H5Cl3O3 — CID 87132182

IUPAC3,3,3-trichloropropyl hydrogen carbonate
SMILESO=C(O)OCCC(Cl)(Cl)Cl
InChIInChI=1S/C4H5Cl3O3/c5-4(6,7)1-2-10-3(8)9/h1-2H2,(H,8,9)
InChIKeyDVSDRGZPSVWPRQ-UHFFFAOYSA-N
MW207.44 g/mol
LogP2.44
Rot. Bonds2

About 3,3,3-trichloropropyl hydrogen carbonate

3,3,3-trichloropropyl hydrogen carbonate (PubChem CID 87132182) has the molecular formula C4H5Cl3O3 and a molecular weight of 207.44 g/mol. Its IUPAC name is 3,3,3-trichloropropyl hydrogen carbonate.

Molecular Properties

Compound Name3,3,3-trichloropropyl hydrogen carbonate
PubChem CID87132182
Molecular FormulaC4H5Cl3O3
Molecular Weight207.44 g/mol
Exact Mass205.93
IUPAC Name3,3,3-trichloropropyl hydrogen carbonate
SMILESO=C(O)OCCC(Cl)(Cl)Cl
InChIInChI=1S/C4H5Cl3O3/c5-4(6,7)1-2-10-3(8)9/h1-2H2,(H,8,9)
InChIKeyDVSDRGZPSVWPRQ-UHFFFAOYSA-N
XLogP2.44
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.44
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3,3,3-trichloropropyl hydrogen carbonate?
The IUPAC name of 3,3,3-trichloropropyl hydrogen carbonate (CID 87132182) is 3,3,3-trichloropropyl hydrogen carbonate.
What is the SMILES notation for 3,3,3-trichloropropyl hydrogen carbonate?
The canonical SMILES for 3,3,3-trichloropropyl hydrogen carbonate is O=C(O)OCCC(Cl)(Cl)Cl.
What is the InChIKey of 3,3,3-trichloropropyl hydrogen carbonate?
The InChIKey is DVSDRGZPSVWPRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H5Cl3O3/c5-4(6,7)1-2-10-3(8)9/h1-2H2,(H,8,9).
What are the key properties of 3,3,3-trichloropropyl hydrogen carbonate?
3,3,3-trichloropropyl hydrogen carbonate has a molecular weight of 207.44 g/mol, XLogP of 2.44, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,3-trichloropropyl hydrogen carbonate is sourced from PubChem (CID 87132182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).