methyl (2S)-2-(2-chloro-5-methylphenoxy)propanoate

C11H13ClO3 — CID 40647465

IUPACmethyl (2S)-2-(2-chloro-5-methylphenoxy)propanoate
SMILESCOC(=O)[C@H](C)Oc1cc(C)ccc1Cl
InChIInChI=1S/C11H13ClO3/c1-7-4-5-9(12)10(6-7)15-8(2)11(13)14-3/h4-6,8H,1-3H3/t8-/m0/s1
InChIKeySITBEBOYLOYKGY-QMMMGPOBSA-N
MW228.67 g/mol
LogP2.59
Rot. Bonds3

About methyl (2S)-2-(2-chloro-5-methylphenoxy)propanoate

methyl (2S)-2-(2-chloro-5-methylphenoxy)propanoate (PubChem CID 40647465) has the molecular formula C11H13ClO3 and a molecular weight of 228.67 g/mol. Its IUPAC name is methyl (2S)-2-(2-chloro-5-methylphenoxy)propanoate.

Molecular Properties

Compound Namemethyl (2S)-2-(2-chloro-5-methylphenoxy)propanoate
PubChem CID40647465
Molecular FormulaC11H13ClO3
Molecular Weight228.67 g/mol
Exact Mass228.06
IUPAC Namemethyl (2S)-2-(2-chloro-5-methylphenoxy)propanoate
SMILESCOC(=O)[C@H](C)Oc1cc(C)ccc1Cl
InChIInChI=1S/C11H13ClO3/c1-7-4-5-9(12)10(6-7)15-8(2)11(13)14-3/h4-6,8H,1-3H3/t8-/m0/s1
InChIKeySITBEBOYLOYKGY-QMMMGPOBSA-N
XLogP2.59
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.67
LogP ≤ 52.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-(2-chloro-5-methylphenoxy)propanoate?
The IUPAC name of methyl (2S)-2-(2-chloro-5-methylphenoxy)propanoate (CID 40647465) is methyl (2S)-2-(2-chloro-5-methylphenoxy)propanoate.
What is the SMILES notation for methyl (2S)-2-(2-chloro-5-methylphenoxy)propanoate?
The canonical SMILES for methyl (2S)-2-(2-chloro-5-methylphenoxy)propanoate is COC(=O)[C@H](C)Oc1cc(C)ccc1Cl.
What is the InChIKey of methyl (2S)-2-(2-chloro-5-methylphenoxy)propanoate?
The InChIKey is SITBEBOYLOYKGY-QMMMGPOBSA-N. The full InChI is InChI=1S/C11H13ClO3/c1-7-4-5-9(12)10(6-7)15-8(2)11(13)14-3/h4-6,8H,1-3H3/t8-/m0/s1.
What are the key properties of methyl (2S)-2-(2-chloro-5-methylphenoxy)propanoate?
methyl (2S)-2-(2-chloro-5-methylphenoxy)propanoate has a molecular weight of 228.67 g/mol, XLogP of 2.59, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-(2-chloro-5-methylphenoxy)propanoate is sourced from PubChem (CID 40647465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).