(2R,3S,4S)-4-chloro-2-(chloromethyl)oxolan-3-ol

C5H8Cl2O2 — CID 131093221

IUPAC(2R,3S,4S)-4-chloro-2-(chloromethyl)oxolan-3-ol
SMILESO[C@H]1[C@H](CCl)OC[C@@H]1Cl
InChIInChI=1S/C5H8Cl2O2/c6-1-4-5(8)3(7)2-9-4/h3-5,8H,1-2H2/t3-,4-,5+/m0/s1
InChIKeyBASKZLNLQCOEKO-VAYJURFESA-N
MW171.02 g/mol
LogP0.59
Rot. Bonds1

About (2R,3S,4S)-4-chloro-2-(chloromethyl)oxolan-3-ol

(2R,3S,4S)-4-chloro-2-(chloromethyl)oxolan-3-ol (PubChem CID 131093221) has the molecular formula C5H8Cl2O2 and a molecular weight of 171.02 g/mol. Its IUPAC name is (2R,3S,4S)-4-chloro-2-(chloromethyl)oxolan-3-ol.

Molecular Properties

Compound Name(2R,3S,4S)-4-chloro-2-(chloromethyl)oxolan-3-ol
PubChem CID131093221
Molecular FormulaC5H8Cl2O2
Molecular Weight171.02 g/mol
Exact Mass169.99
IUPAC Name(2R,3S,4S)-4-chloro-2-(chloromethyl)oxolan-3-ol
SMILESO[C@H]1[C@H](CCl)OC[C@@H]1Cl
InChIInChI=1S/C5H8Cl2O2/c6-1-4-5(8)3(7)2-9-4/h3-5,8H,1-2H2/t3-,4-,5+/m0/s1
InChIKeyBASKZLNLQCOEKO-VAYJURFESA-N
XLogP0.59
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.02
LogP ≤ 50.59
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 (2R,3S,4S)-4-chloro-2-(chloromethyl)oxolan-3-ol?
The IUPAC name of (2R,3S,4S)-4-chloro-2-(chloromethyl)oxolan-3-ol (CID 131093221) is (2R,3S,4S)-4-chloro-2-(chloromethyl)oxolan-3-ol.
What is the SMILES notation for (2R,3S,4S)-4-chloro-2-(chloromethyl)oxolan-3-ol?
The canonical SMILES for (2R,3S,4S)-4-chloro-2-(chloromethyl)oxolan-3-ol is O[C@H]1[C@H](CCl)OC[C@@H]1Cl.
What is the InChIKey of (2R,3S,4S)-4-chloro-2-(chloromethyl)oxolan-3-ol?
The InChIKey is BASKZLNLQCOEKO-VAYJURFESA-N. The full InChI is InChI=1S/C5H8Cl2O2/c6-1-4-5(8)3(7)2-9-4/h3-5,8H,1-2H2/t3-,4-,5+/m0/s1.
What are the key properties of (2R,3S,4S)-4-chloro-2-(chloromethyl)oxolan-3-ol?
(2R,3S,4S)-4-chloro-2-(chloromethyl)oxolan-3-ol has a molecular weight of 171.02 g/mol, XLogP of 0.59, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4S)-4-chloro-2-(chloromethyl)oxolan-3-ol is sourced from PubChem (CID 131093221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).