methyl (2S)-3-[chloro(phenoxy)phosphoryl]-2-methylpropanoate

C11H14ClO4P — CID 58475101

IUPACmethyl (2S)-3-[chloro(phenoxy)phosphoryl]-2-methylpropanoate
SMILESCOC(=O)[C@H](C)CP(=O)(Cl)Oc1ccccc1
InChIInChI=1S/C11H14ClO4P/c1-9(11(13)15-2)8-17(12,14)16-10-6-4-3-5-7-10/h3-7,9H,8H2,1-2H3/t9-,17?/m1/s1
InChIKeyOTFGNBKAJUAHEQ-SUSUGVNDSA-N
MW276.66 g/mol
LogP3.31
Rot. Bonds5

About methyl (2S)-3-[chloro(phenoxy)phosphoryl]-2-methylpropanoate

methyl (2S)-3-[chloro(phenoxy)phosphoryl]-2-methylpropanoate (PubChem CID 58475101) has the molecular formula C11H14ClO4P and a molecular weight of 276.66 g/mol. Its IUPAC name is methyl (2S)-3-[chloro(phenoxy)phosphoryl]-2-methylpropanoate.

Molecular Properties

Compound Namemethyl (2S)-3-[chloro(phenoxy)phosphoryl]-2-methylpropanoate
PubChem CID58475101
Molecular FormulaC11H14ClO4P
Molecular Weight276.66 g/mol
Exact Mass276.03
IUPAC Namemethyl (2S)-3-[chloro(phenoxy)phosphoryl]-2-methylpropanoate
SMILESCOC(=O)[C@H](C)CP(=O)(Cl)Oc1ccccc1
InChIInChI=1S/C11H14ClO4P/c1-9(11(13)15-2)8-17(12,14)16-10-6-4-3-5-7-10/h3-7,9H,8H2,1-2H3/t9-,17?/m1/s1
InChIKeyOTFGNBKAJUAHEQ-SUSUGVNDSA-N
XLogP3.31
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.66
LogP ≤ 53.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-3-[chloro(phenoxy)phosphoryl]-2-methylpropanoate?
The IUPAC name of methyl (2S)-3-[chloro(phenoxy)phosphoryl]-2-methylpropanoate (CID 58475101) is methyl (2S)-3-[chloro(phenoxy)phosphoryl]-2-methylpropanoate.
What is the SMILES notation for methyl (2S)-3-[chloro(phenoxy)phosphoryl]-2-methylpropanoate?
The canonical SMILES for methyl (2S)-3-[chloro(phenoxy)phosphoryl]-2-methylpropanoate is COC(=O)[C@H](C)CP(=O)(Cl)Oc1ccccc1.
What is the InChIKey of methyl (2S)-3-[chloro(phenoxy)phosphoryl]-2-methylpropanoate?
The InChIKey is OTFGNBKAJUAHEQ-SUSUGVNDSA-N. The full InChI is InChI=1S/C11H14ClO4P/c1-9(11(13)15-2)8-17(12,14)16-10-6-4-3-5-7-10/h3-7,9H,8H2,1-2H3/t9-,17?/m1/s1.
What are the key properties of methyl (2S)-3-[chloro(phenoxy)phosphoryl]-2-methylpropanoate?
methyl (2S)-3-[chloro(phenoxy)phosphoryl]-2-methylpropanoate has a molecular weight of 276.66 g/mol, XLogP of 3.31, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-3-[chloro(phenoxy)phosphoryl]-2-methylpropanoate is sourced from PubChem (CID 58475101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).