methyl 3-[(2-chloro-3-fluorophenyl)methylsulfonyl]-2-methylpropanoate

C12H14ClFO4S — CID 112652314

IUPACmethyl 3-[(2-chloro-3-fluorophenyl)methylsulfonyl]-2-methylpropanoate
SMILESCOC(=O)C(C)CS(=O)(=O)Cc1cccc(F)c1Cl
InChIInChI=1S/C12H14ClFO4S/c1-8(12(15)18-2)6-19(16,17)7-9-4-3-5-10(14)11(9)13/h3-5,8H,6-7H2,1-2H3
InChIKeyWJMGZDLNVRFHTJ-UHFFFAOYSA-N
MW308.76 g/mol
LogP2.20
Rot. Bonds5

About methyl 3-[(2-chloro-3-fluorophenyl)methylsulfonyl]-2-methylpropanoate

methyl 3-[(2-chloro-3-fluorophenyl)methylsulfonyl]-2-methylpropanoate (PubChem CID 112652314) has the molecular formula C12H14ClFO4S and a molecular weight of 308.76 g/mol. Its IUPAC name is methyl 3-[(2-chloro-3-fluorophenyl)methylsulfonyl]-2-methylpropanoate.

Molecular Properties

Compound Namemethyl 3-[(2-chloro-3-fluorophenyl)methylsulfonyl]-2-methylpropanoate
PubChem CID112652314
Molecular FormulaC12H14ClFO4S
Molecular Weight308.76 g/mol
Exact Mass308.03
IUPAC Namemethyl 3-[(2-chloro-3-fluorophenyl)methylsulfonyl]-2-methylpropanoate
SMILESCOC(=O)C(C)CS(=O)(=O)Cc1cccc(F)c1Cl
InChIInChI=1S/C12H14ClFO4S/c1-8(12(15)18-2)6-19(16,17)7-9-4-3-5-10(14)11(9)13/h3-5,8H,6-7H2,1-2H3
InChIKeyWJMGZDLNVRFHTJ-UHFFFAOYSA-N
XLogP2.20
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.76
LogP ≤ 52.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[(2-chloro-3-fluorophenyl)methylsulfonyl]-2-methylpropanoate?
The IUPAC name of methyl 3-[(2-chloro-3-fluorophenyl)methylsulfonyl]-2-methylpropanoate (CID 112652314) is methyl 3-[(2-chloro-3-fluorophenyl)methylsulfonyl]-2-methylpropanoate.
What is the SMILES notation for methyl 3-[(2-chloro-3-fluorophenyl)methylsulfonyl]-2-methylpropanoate?
The canonical SMILES for methyl 3-[(2-chloro-3-fluorophenyl)methylsulfonyl]-2-methylpropanoate is COC(=O)C(C)CS(=O)(=O)Cc1cccc(F)c1Cl.
What is the InChIKey of methyl 3-[(2-chloro-3-fluorophenyl)methylsulfonyl]-2-methylpropanoate?
The InChIKey is WJMGZDLNVRFHTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClFO4S/c1-8(12(15)18-2)6-19(16,17)7-9-4-3-5-10(14)11(9)13/h3-5,8H,6-7H2,1-2H3.
What are the key properties of methyl 3-[(2-chloro-3-fluorophenyl)methylsulfonyl]-2-methylpropanoate?
methyl 3-[(2-chloro-3-fluorophenyl)methylsulfonyl]-2-methylpropanoate has a molecular weight of 308.76 g/mol, XLogP of 2.20, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(2-chloro-3-fluorophenyl)methylsulfonyl]-2-methylpropanoate is sourced from PubChem (CID 112652314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).