methyl 2-[(2,4-dichlorophenyl)methylsulfonyloxy]-2-methylpropanoate

C12H14Cl2O5S — CID 22592997

IUPACmethyl 2-[(2,4-dichlorophenyl)methylsulfonyloxy]-2-methylpropanoate
SMILESCOC(=O)C(C)(C)OS(=O)(=O)Cc1ccc(Cl)cc1Cl
InChIInChI=1S/C12H14Cl2O5S/c1-12(2,11(15)18-3)19-20(16,17)7-8-4-5-9(13)6-10(8)14/h4-6H,7H2,1-3H3
InChIKeyUHGHPXBZYKBDPF-UHFFFAOYSA-N
MW341.21 g/mol
LogP2.79
Rot. Bonds5

About methyl 2-[(2,4-dichlorophenyl)methylsulfonyloxy]-2-methylpropanoate

methyl 2-[(2,4-dichlorophenyl)methylsulfonyloxy]-2-methylpropanoate (PubChem CID 22592997) has the molecular formula C12H14Cl2O5S and a molecular weight of 341.21 g/mol. Its IUPAC name is methyl 2-[(2,4-dichlorophenyl)methylsulfonyloxy]-2-methylpropanoate.

Molecular Properties

Compound Namemethyl 2-[(2,4-dichlorophenyl)methylsulfonyloxy]-2-methylpropanoate
PubChem CID22592997
Molecular FormulaC12H14Cl2O5S
Molecular Weight341.21 g/mol
Exact Mass339.99
IUPAC Namemethyl 2-[(2,4-dichlorophenyl)methylsulfonyloxy]-2-methylpropanoate
SMILESCOC(=O)C(C)(C)OS(=O)(=O)Cc1ccc(Cl)cc1Cl
InChIInChI=1S/C12H14Cl2O5S/c1-12(2,11(15)18-3)19-20(16,17)7-8-4-5-9(13)6-10(8)14/h4-6H,7H2,1-3H3
InChIKeyUHGHPXBZYKBDPF-UHFFFAOYSA-N
XLogP2.79
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.21
LogP ≤ 52.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

methyl 2-[[2-(2,4-dichlorophenyl)acetyl]amino]-2-methylpropanoate
CID 30876031
methyl (2R)-2-[(2,4-dichlorophenyl)methylamino]-3-methoxy-2-methylpropanoate
CID 97253468
1-(2,4-dichlorophenyl)-4-methoxybutan-2-one
CID 62621708
1-[(2,4-dichlorophenyl)methylsulfonyl]-2-phenylpropan-2-ol
CID 4616103
methyl 3-[(4-chlorophenyl)methylsulfonyl]-2,2-dimethylpropanoate
CID 114790044
2-[(2,4-dichlorophenyl)methylsulfonyl]ethanol
CID 82181727
methyl (2S)-2-(4-chlorophenyl)sulfonyl-3-(2,4-dichlorophenyl)propanoate
CID 6977133
methyl (2R)-2-[(2,4-dichlorobenzoyl)amino]-3-methoxy-2-methylpropanoate
CID 96539434
5-amino-1-(2,4-dichlorophenyl)-5-methylhexan-2-one
CID 116571231
fluoro 2-(2,4-dichlorophenyl)acetate
CID 144704595
2-[(2,4-dichlorophenyl)methylsulfonyl]-4-methoxyaniline
CID 81201299
methyl 2-[(2,4-dichlorobenzoyl)amino]-2-methylpentanoate
CID 43423938

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(2,4-dichlorophenyl)methylsulfonyloxy]-2-methylpropanoate?
The IUPAC name of methyl 2-[(2,4-dichlorophenyl)methylsulfonyloxy]-2-methylpropanoate (CID 22592997) is methyl 2-[(2,4-dichlorophenyl)methylsulfonyloxy]-2-methylpropanoate.
What is the SMILES notation for methyl 2-[(2,4-dichlorophenyl)methylsulfonyloxy]-2-methylpropanoate?
The canonical SMILES for methyl 2-[(2,4-dichlorophenyl)methylsulfonyloxy]-2-methylpropanoate is COC(=O)C(C)(C)OS(=O)(=O)Cc1ccc(Cl)cc1Cl.
What is the InChIKey of methyl 2-[(2,4-dichlorophenyl)methylsulfonyloxy]-2-methylpropanoate?
The InChIKey is UHGHPXBZYKBDPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14Cl2O5S/c1-12(2,11(15)18-3)19-20(16,17)7-8-4-5-9(13)6-10(8)14/h4-6H,7H2,1-3H3.
What are the key properties of methyl 2-[(2,4-dichlorophenyl)methylsulfonyloxy]-2-methylpropanoate?
methyl 2-[(2,4-dichlorophenyl)methylsulfonyloxy]-2-methylpropanoate has a molecular weight of 341.21 g/mol, XLogP of 2.79, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(2,4-dichlorophenyl)methylsulfonyloxy]-2-methylpropanoate is sourced from PubChem (CID 22592997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).