methyl 3-[4-chlorosulfonyl-2-(trifluoromethyl)phenoxy]propanoate

C11H10ClF3O5S — CID 150632807

IUPACmethyl 3-[4-chlorosulfonyl-2-(trifluoromethyl)phenoxy]propanoate
SMILESCOC(=O)CCOc1ccc(S(=O)(=O)Cl)cc1C(F)(F)F
InChIInChI=1S/C11H10ClF3O5S/c1-19-10(16)4-5-20-9-3-2-7(21(12,17)18)6-8(9)11(13,14)15/h2-3,6H,4-5H2,1H3
InChIKeyIYGCSBFZGXMKKV-UHFFFAOYSA-N
MW346.71 g/mol
LogP2.57
Rot. Bonds5

About methyl 3-[4-chlorosulfonyl-2-(trifluoromethyl)phenoxy]propanoate

methyl 3-[4-chlorosulfonyl-2-(trifluoromethyl)phenoxy]propanoate (PubChem CID 150632807) has the molecular formula C11H10ClF3O5S and a molecular weight of 346.71 g/mol. Its IUPAC name is methyl 3-[4-chlorosulfonyl-2-(trifluoromethyl)phenoxy]propanoate.

Molecular Properties

Compound Namemethyl 3-[4-chlorosulfonyl-2-(trifluoromethyl)phenoxy]propanoate
PubChem CID150632807
Molecular FormulaC11H10ClF3O5S
Molecular Weight346.71 g/mol
Exact Mass345.99
IUPAC Namemethyl 3-[4-chlorosulfonyl-2-(trifluoromethyl)phenoxy]propanoate
SMILESCOC(=O)CCOc1ccc(S(=O)(=O)Cl)cc1C(F)(F)F
InChIInChI=1S/C11H10ClF3O5S/c1-19-10(16)4-5-20-9-3-2-7(21(12,17)18)6-8(9)11(13,14)15/h2-3,6H,4-5H2,1H3
InChIKeyIYGCSBFZGXMKKV-UHFFFAOYSA-N
XLogP2.57
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.71
LogP ≤ 52.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 3-[4-(2-aminoethyl)-2-(trifluoromethyl)phenoxy]propanoate
CID 63949541
carbon dioxide;4-ethoxy-3-(trifluoromethyl)benzenesulfonyl chloride
CID 160634614
methyl 3-[2-amino-4-(trifluoromethyl)phenoxy]propanoate
CID 82007655
methyl 3-[4-heptoxy-3-(trifluoromethyl)phenyl]propanoate
CID 143869085
4-[3-(methylamino)-3-oxopropoxy]-3-propan-2-ylbenzenesulfonyl chloride
CID 82909574
3-chloro-4-(3-methoxy-3-oxopropoxy)benzoic acid
CID 63947885
5-chlorosulfonyl-2-(3-methylsulfonylpropoxy)benzoic acid
CID 63190979
3-chloro-4-[4-(methylamino)-4-oxobutoxy]benzenesulfonyl chloride
CID 82916549
4-ethoxy-3-(trifluoromethyl)benzenesulfonic acid
CID 174921515
N-methoxy-N-methyl-4-(2-methylsulfonylethoxy)-3-(trifluoromethyl)benzamide
CID 171484135
methyl 3-(2-bromo-4-chlorophenoxy)propanoate
CID 43089216
4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-3-(trifluoromethyl)benzenesulfonyl chloride
CID 87206404

Frequently Asked Questions

What is the IUPAC name of methyl 3-[4-chlorosulfonyl-2-(trifluoromethyl)phenoxy]propanoate?
The IUPAC name of methyl 3-[4-chlorosulfonyl-2-(trifluoromethyl)phenoxy]propanoate (CID 150632807) is methyl 3-[4-chlorosulfonyl-2-(trifluoromethyl)phenoxy]propanoate.
What is the SMILES notation for methyl 3-[4-chlorosulfonyl-2-(trifluoromethyl)phenoxy]propanoate?
The canonical SMILES for methyl 3-[4-chlorosulfonyl-2-(trifluoromethyl)phenoxy]propanoate is COC(=O)CCOc1ccc(S(=O)(=O)Cl)cc1C(F)(F)F.
What is the InChIKey of methyl 3-[4-chlorosulfonyl-2-(trifluoromethyl)phenoxy]propanoate?
The InChIKey is IYGCSBFZGXMKKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10ClF3O5S/c1-19-10(16)4-5-20-9-3-2-7(21(12,17)18)6-8(9)11(13,14)15/h2-3,6H,4-5H2,1H3.
What are the key properties of methyl 3-[4-chlorosulfonyl-2-(trifluoromethyl)phenoxy]propanoate?
methyl 3-[4-chlorosulfonyl-2-(trifluoromethyl)phenoxy]propanoate has a molecular weight of 346.71 g/mol, XLogP of 2.57, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[4-chlorosulfonyl-2-(trifluoromethyl)phenoxy]propanoate is sourced from PubChem (CID 150632807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).