1-[[3-chlorosulfonyl-5-(trifluoromethyl)-2-pyridinyl]oxy]propan-2-yl acetate

C11H11ClF3NO5S — CID 126662223

IUPAC1-[[3-chlorosulfonyl-5-(trifluoromethyl)-2-pyridinyl]oxy]propan-2-yl acetate
SMILESCC(=O)OC(C)COc1ncc(C(F)(F)F)cc1S(=O)(=O)Cl
InChIInChI=1S/C11H11ClF3NO5S/c1-6(21-7(2)17)5-20-10-9(22(12,18)19)3-8(4-16-10)11(13,14)15/h3-4,6H,5H2,1-2H3
InChIKeyFYYXHQONHDZOBW-UHFFFAOYSA-N
MW361.73 g/mol
LogP2.36
Rot. Bonds5

About 1-[[3-chlorosulfonyl-5-(trifluoromethyl)-2-pyridinyl]oxy]propan-2-yl acetate

1-[[3-chlorosulfonyl-5-(trifluoromethyl)-2-pyridinyl]oxy]propan-2-yl acetate (PubChem CID 126662223) has the molecular formula C11H11ClF3NO5S and a molecular weight of 361.73 g/mol. Its IUPAC name is 1-[[3-chlorosulfonyl-5-(trifluoromethyl)-2-pyridinyl]oxy]propan-2-yl acetate.

Molecular Properties

Compound Name1-[[3-chlorosulfonyl-5-(trifluoromethyl)-2-pyridinyl]oxy]propan-2-yl acetate
PubChem CID126662223
Molecular FormulaC11H11ClF3NO5S
Molecular Weight361.73 g/mol
Exact Mass361.00
IUPAC Name1-[[3-chlorosulfonyl-5-(trifluoromethyl)-2-pyridinyl]oxy]propan-2-yl acetate
SMILESCC(=O)OC(C)COc1ncc(C(F)(F)F)cc1S(=O)(=O)Cl
InChIInChI=1S/C11H11ClF3NO5S/c1-6(21-7(2)17)5-20-10-9(22(12,18)19)3-8(4-16-10)11(13,14)15/h3-4,6H,5H2,1-2H3
InChIKeyFYYXHQONHDZOBW-UHFFFAOYSA-N
XLogP2.36
TPSA82.56 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.73
LogP ≤ 52.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[[3-chlorosulfonyl-5-(trifluoromethyl)-2-pyridinyl]oxy]propan-2-yl acetate?
The IUPAC name of 1-[[3-chlorosulfonyl-5-(trifluoromethyl)-2-pyridinyl]oxy]propan-2-yl acetate (CID 126662223) is 1-[[3-chlorosulfonyl-5-(trifluoromethyl)-2-pyridinyl]oxy]propan-2-yl acetate.
What is the SMILES notation for 1-[[3-chlorosulfonyl-5-(trifluoromethyl)-2-pyridinyl]oxy]propan-2-yl acetate?
The canonical SMILES for 1-[[3-chlorosulfonyl-5-(trifluoromethyl)-2-pyridinyl]oxy]propan-2-yl acetate is CC(=O)OC(C)COc1ncc(C(F)(F)F)cc1S(=O)(=O)Cl.
What is the InChIKey of 1-[[3-chlorosulfonyl-5-(trifluoromethyl)-2-pyridinyl]oxy]propan-2-yl acetate?
The InChIKey is FYYXHQONHDZOBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11ClF3NO5S/c1-6(21-7(2)17)5-20-10-9(22(12,18)19)3-8(4-16-10)11(13,14)15/h3-4,6H,5H2,1-2H3.
What are the key properties of 1-[[3-chlorosulfonyl-5-(trifluoromethyl)-2-pyridinyl]oxy]propan-2-yl acetate?
1-[[3-chlorosulfonyl-5-(trifluoromethyl)-2-pyridinyl]oxy]propan-2-yl acetate has a molecular weight of 361.73 g/mol, XLogP of 2.36, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3-chlorosulfonyl-5-(trifluoromethyl)-2-pyridinyl]oxy]propan-2-yl acetate is sourced from PubChem (CID 126662223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).