(2S)-3-(4-chlorophenoxy)propane-1,2-diol

C9H11ClO3 — CID 6927747

IUPAC(2S)-3-(4-chlorophenoxy)propane-1,2-diol
SMILESOC[C@H](O)COc1ccc(Cl)cc1
InChIInChI=1S/C9H11ClO3/c10-7-1-3-9(4-2-7)13-6-8(12)5-11/h1-4,8,11-12H,5-6H2/t8-/m0/s1
InChIKeyMXOAEAUPQDYUQM-QMMMGPOBSA-N
MW202.64 g/mol
LogP1.07
Rot. Bonds4

About (2S)-3-(4-chlorophenoxy)propane-1,2-diol

(2S)-3-(4-chlorophenoxy)propane-1,2-diol (PubChem CID 6927747) has the molecular formula C9H11ClO3 and a molecular weight of 202.64 g/mol. Its IUPAC name is (2S)-3-(4-chlorophenoxy)propane-1,2-diol.

Molecular Properties

Compound Name(2S)-3-(4-chlorophenoxy)propane-1,2-diol
PubChem CID6927747
Molecular FormulaC9H11ClO3
Molecular Weight202.64 g/mol
Exact Mass202.04
IUPAC Name(2S)-3-(4-chlorophenoxy)propane-1,2-diol
SMILESOC[C@H](O)COc1ccc(Cl)cc1
InChIInChI=1S/C9H11ClO3/c10-7-1-3-9(4-2-7)13-6-8(12)5-11/h1-4,8,11-12H,5-6H2/t8-/m0/s1
InChIKeyMXOAEAUPQDYUQM-QMMMGPOBSA-N
XLogP1.07
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.64
LogP ≤ 51.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S)-3-(4-chlorophenoxy)propane-1,2-diol?
The IUPAC name of (2S)-3-(4-chlorophenoxy)propane-1,2-diol (CID 6927747) is (2S)-3-(4-chlorophenoxy)propane-1,2-diol.
What is the SMILES notation for (2S)-3-(4-chlorophenoxy)propane-1,2-diol?
The canonical SMILES for (2S)-3-(4-chlorophenoxy)propane-1,2-diol is OC[C@H](O)COc1ccc(Cl)cc1.
What is the InChIKey of (2S)-3-(4-chlorophenoxy)propane-1,2-diol?
The InChIKey is MXOAEAUPQDYUQM-QMMMGPOBSA-N. The full InChI is InChI=1S/C9H11ClO3/c10-7-1-3-9(4-2-7)13-6-8(12)5-11/h1-4,8,11-12H,5-6H2/t8-/m0/s1.
What are the key properties of (2S)-3-(4-chlorophenoxy)propane-1,2-diol?
(2S)-3-(4-chlorophenoxy)propane-1,2-diol has a molecular weight of 202.64 g/mol, XLogP of 1.07, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-(4-chlorophenoxy)propane-1,2-diol is sourced from PubChem (CID 6927747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).