1,2,2,3-tetrachloropropane-1,1-diol

C3H4Cl4O2 — CID 168876220

IUPAC1,2,2,3-tetrachloropropane-1,1-diol
SMILESOC(O)(Cl)C(Cl)(Cl)CCl
InChIInChI=1S/C3H4Cl4O2/c4-1-2(5,6)3(7,8)9/h8-9H,1H2
InChIKeyABOTXXFGZORSOM-UHFFFAOYSA-N
MW213.88 g/mol
LogP1.28
Rot. Bonds2

About 1,2,2,3-tetrachloropropane-1,1-diol

1,2,2,3-tetrachloropropane-1,1-diol (PubChem CID 168876220) has the molecular formula C3H4Cl4O2 and a molecular weight of 213.88 g/mol. Its IUPAC name is 1,2,2,3-tetrachloropropane-1,1-diol.

Molecular Properties

Compound Name1,2,2,3-tetrachloropropane-1,1-diol
PubChem CID168876220
Molecular FormulaC3H4Cl4O2
Molecular Weight213.88 g/mol
Exact Mass211.90
IUPAC Name1,2,2,3-tetrachloropropane-1,1-diol
SMILESOC(O)(Cl)C(Cl)(Cl)CCl
InChIInChI=1S/C3H4Cl4O2/c4-1-2(5,6)3(7,8)9/h8-9H,1H2
InChIKeyABOTXXFGZORSOM-UHFFFAOYSA-N
XLogP1.28
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.88
LogP ≤ 51.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1,1,2-trichloroethanol
CID 14671512
1,1,2-trichloroethanol
CID 176909401
1,1,1,2-tetrachloroethane
CID 12418
1,3-dichloro-2-methylbutane-2,3-diol
CID 130737307
1-chloro-2-methylpropan-2-ol;vanadium
CID 158704639
2,2,2-trichloroethanol
CID 8259
propan-2-one;1,1,1,2-tetrachloroethane
CID 19428789
benzene;1,1,1,2-tetrachloroethane
CID 163643099
azane;2,2,2-trichloroethanol
CID 87325391
dichloromethane;2-methylpropan-2-ol
CID 18914702
1,1-dichloroethane-1,2-diol
CID 18924118
1,2-dichloro-1-ethoxyethanol
CID 141026813

Frequently Asked Questions

What is the IUPAC name of 1,2,2,3-tetrachloropropane-1,1-diol?
The IUPAC name of 1,2,2,3-tetrachloropropane-1,1-diol (CID 168876220) is 1,2,2,3-tetrachloropropane-1,1-diol.
What is the SMILES notation for 1,2,2,3-tetrachloropropane-1,1-diol?
The canonical SMILES for 1,2,2,3-tetrachloropropane-1,1-diol is OC(O)(Cl)C(Cl)(Cl)CCl.
What is the InChIKey of 1,2,2,3-tetrachloropropane-1,1-diol?
The InChIKey is ABOTXXFGZORSOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H4Cl4O2/c4-1-2(5,6)3(7,8)9/h8-9H,1H2.
What are the key properties of 1,2,2,3-tetrachloropropane-1,1-diol?
1,2,2,3-tetrachloropropane-1,1-diol has a molecular weight of 213.88 g/mol, XLogP of 1.28, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,2,3-tetrachloropropane-1,1-diol is sourced from PubChem (CID 168876220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).