4-methoxy-3-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]benzenesulfonyl chloride

C11H11ClF3NO4S — CID 65372775

IUPAC4-methoxy-3-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]benzenesulfonyl chloride
SMILESCOc1ccc(S(=O)(=O)Cl)cc1CC(=O)NCC(F)(F)F
InChIInChI=1S/C11H11ClF3NO4S/c1-20-9-3-2-8(21(12,18)19)4-7(9)5-10(17)16-6-11(13,14)15/h2-4H,5-6H2,1H3,(H,16,17)
InChIKeyYXLWRDIGQYQJBE-UHFFFAOYSA-N
MW345.73 g/mol
LogP1.84
Rot. Bonds5

About 4-methoxy-3-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]benzenesulfonyl chloride

4-methoxy-3-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]benzenesulfonyl chloride (PubChem CID 65372775) has the molecular formula C11H11ClF3NO4S and a molecular weight of 345.73 g/mol. Its IUPAC name is 4-methoxy-3-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]benzenesulfonyl chloride.

Molecular Properties

Compound Name4-methoxy-3-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]benzenesulfonyl chloride
PubChem CID65372775
Molecular FormulaC11H11ClF3NO4S
Molecular Weight345.73 g/mol
Exact Mass345.00
IUPAC Name4-methoxy-3-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]benzenesulfonyl chloride
SMILESCOc1ccc(S(=O)(=O)Cl)cc1CC(=O)NCC(F)(F)F
InChIInChI=1S/C11H11ClF3NO4S/c1-20-9-3-2-8(21(12,18)19)4-7(9)5-10(17)16-6-11(13,14)15/h2-4H,5-6H2,1H3,(H,16,17)
InChIKeyYXLWRDIGQYQJBE-UHFFFAOYSA-N
XLogP1.84
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.73
LogP ≤ 51.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

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CID 15034415
CID 85664938
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CID 86592679
CID 86592679
CID 86665720
CID 86665720
CID 88007486
CID 88007486
CID 88026188
CID 88026188
CID 88044519
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CID 118325896
CID 118325896

Frequently Asked Questions

What is the IUPAC name of 4-methoxy-3-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]benzenesulfonyl chloride?
The IUPAC name of 4-methoxy-3-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]benzenesulfonyl chloride (CID 65372775) is 4-methoxy-3-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]benzenesulfonyl chloride.
What is the SMILES notation for 4-methoxy-3-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]benzenesulfonyl chloride?
The canonical SMILES for 4-methoxy-3-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]benzenesulfonyl chloride is COc1ccc(S(=O)(=O)Cl)cc1CC(=O)NCC(F)(F)F.
What is the InChIKey of 4-methoxy-3-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]benzenesulfonyl chloride?
The InChIKey is YXLWRDIGQYQJBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11ClF3NO4S/c1-20-9-3-2-8(21(12,18)19)4-7(9)5-10(17)16-6-11(13,14)15/h2-4H,5-6H2,1H3,(H,16,17).
What are the key properties of 4-methoxy-3-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]benzenesulfonyl chloride?
4-methoxy-3-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]benzenesulfonyl chloride has a molecular weight of 345.73 g/mol, XLogP of 1.84, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-3-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]benzenesulfonyl chloride is sourced from PubChem (CID 65372775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).