methyl 2-[4-chlorosulfonyl-2-(trifluoromethyl)phenoxy]acetate

C10H8ClF3O5S — CID 59141101

IUPACmethyl 2-[4-chlorosulfonyl-2-(trifluoromethyl)phenoxy]acetate
SMILESCOC(=O)COc1ccc(S(=O)(=O)Cl)cc1C(F)(F)F
InChIInChI=1S/C10H8ClF3O5S/c1-18-9(15)5-19-8-3-2-6(20(11,16)17)4-7(8)10(12,13)14/h2-4H,5H2,1H3
InChIKeyBIRWHYWVCGCTCY-UHFFFAOYSA-N
MW332.68 g/mol
LogP2.18
Rot. Bonds4

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

methyl 2-[4-chlorosulfonyl-2-(trifluoromethyl)phenoxy]acetate (PubChem CID 59141101) has the molecular formula C10H8ClF3O5S and a molecular weight of 332.68 g/mol. Its IUPAC name is methyl 2-[4-chlorosulfonyl-2-(trifluoromethyl)phenoxy]acetate.

Molecular Properties

Compound Namemethyl 2-[4-chlorosulfonyl-2-(trifluoromethyl)phenoxy]acetate
PubChem CID59141101
Molecular FormulaC10H8ClF3O5S
Molecular Weight332.68 g/mol
Exact Mass331.97
IUPAC Namemethyl 2-[4-chlorosulfonyl-2-(trifluoromethyl)phenoxy]acetate
SMILESCOC(=O)COc1ccc(S(=O)(=O)Cl)cc1C(F)(F)F
InChIInChI=1S/C10H8ClF3O5S/c1-18-9(15)5-19-8-3-2-6(20(11,16)17)4-7(8)10(12,13)14/h2-4H,5H2,1H3
InChIKeyBIRWHYWVCGCTCY-UHFFFAOYSA-N
XLogP2.18
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.68
LogP ≤ 52.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-chlorosulfonyl-2-(trifluoromethyl)phenoxy]acetate?
The IUPAC name of methyl 2-[4-chlorosulfonyl-2-(trifluoromethyl)phenoxy]acetate (CID 59141101) is methyl 2-[4-chlorosulfonyl-2-(trifluoromethyl)phenoxy]acetate.
What is the SMILES notation for methyl 2-[4-chlorosulfonyl-2-(trifluoromethyl)phenoxy]acetate?
The canonical SMILES for methyl 2-[4-chlorosulfonyl-2-(trifluoromethyl)phenoxy]acetate is COC(=O)COc1ccc(S(=O)(=O)Cl)cc1C(F)(F)F.
What is the InChIKey of methyl 2-[4-chlorosulfonyl-2-(trifluoromethyl)phenoxy]acetate?
The InChIKey is BIRWHYWVCGCTCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8ClF3O5S/c1-18-9(15)5-19-8-3-2-6(20(11,16)17)4-7(8)10(12,13)14/h2-4H,5H2,1H3.
What are the key properties of methyl 2-[4-chlorosulfonyl-2-(trifluoromethyl)phenoxy]acetate?
methyl 2-[4-chlorosulfonyl-2-(trifluoromethyl)phenoxy]acetate has a molecular weight of 332.68 g/mol, XLogP of 2.18, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-chlorosulfonyl-2-(trifluoromethyl)phenoxy]acetate is sourced from PubChem (CID 59141101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).