4-methoxy-3-[[methyl-(2,2,2-trifluoroacetyl)amino]methyl]benzenesulfonyl chloride

C11H11ClF3NO4S — CID 99109868

IUPAC4-methoxy-3-[[methyl-(2,2,2-trifluoroacetyl)amino]methyl]benzenesulfonyl chloride
SMILESCOc1ccc(S(=O)(=O)Cl)cc1CN(C)C(=O)C(F)(F)F
InChIInChI=1S/C11H11ClF3NO4S/c1-16(10(17)11(13,14)15)6-7-5-8(21(12,18)19)3-4-9(7)20-2/h3-5H,6H2,1-2H3
InChIKeyZKHWPQLLRDJZBE-UHFFFAOYSA-N
MW345.73 g/mol
LogP2.14
Rot. Bonds4

About 4-methoxy-3-[[methyl-(2,2,2-trifluoroacetyl)amino]methyl]benzenesulfonyl chloride

4-methoxy-3-[[methyl-(2,2,2-trifluoroacetyl)amino]methyl]benzenesulfonyl chloride (PubChem CID 99109868) has the molecular formula C11H11ClF3NO4S and a molecular weight of 345.73 g/mol. Its IUPAC name is 4-methoxy-3-[[methyl-(2,2,2-trifluoroacetyl)amino]methyl]benzenesulfonyl chloride.

Molecular Properties

Compound Name4-methoxy-3-[[methyl-(2,2,2-trifluoroacetyl)amino]methyl]benzenesulfonyl chloride
PubChem CID99109868
Molecular FormulaC11H11ClF3NO4S
Molecular Weight345.73 g/mol
Exact Mass345.00
IUPAC Name4-methoxy-3-[[methyl-(2,2,2-trifluoroacetyl)amino]methyl]benzenesulfonyl chloride
SMILESCOc1ccc(S(=O)(=O)Cl)cc1CN(C)C(=O)C(F)(F)F
InChIInChI=1S/C11H11ClF3NO4S/c1-16(10(17)11(13,14)15)6-7-5-8(21(12,18)19)3-4-9(7)20-2/h3-5H,6H2,1-2H3
InChIKeyZKHWPQLLRDJZBE-UHFFFAOYSA-N
XLogP2.14
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.73
LogP ≤ 52.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-methoxy-3-[[methyl-(2,2,2-trifluoroacetyl)amino]methyl]benzenesulfonyl chloride?
The IUPAC name of 4-methoxy-3-[[methyl-(2,2,2-trifluoroacetyl)amino]methyl]benzenesulfonyl chloride (CID 99109868) is 4-methoxy-3-[[methyl-(2,2,2-trifluoroacetyl)amino]methyl]benzenesulfonyl chloride.
What is the SMILES notation for 4-methoxy-3-[[methyl-(2,2,2-trifluoroacetyl)amino]methyl]benzenesulfonyl chloride?
The canonical SMILES for 4-methoxy-3-[[methyl-(2,2,2-trifluoroacetyl)amino]methyl]benzenesulfonyl chloride is COc1ccc(S(=O)(=O)Cl)cc1CN(C)C(=O)C(F)(F)F.
What is the InChIKey of 4-methoxy-3-[[methyl-(2,2,2-trifluoroacetyl)amino]methyl]benzenesulfonyl chloride?
The InChIKey is ZKHWPQLLRDJZBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11ClF3NO4S/c1-16(10(17)11(13,14)15)6-7-5-8(21(12,18)19)3-4-9(7)20-2/h3-5H,6H2,1-2H3.
What are the key properties of 4-methoxy-3-[[methyl-(2,2,2-trifluoroacetyl)amino]methyl]benzenesulfonyl chloride?
4-methoxy-3-[[methyl-(2,2,2-trifluoroacetyl)amino]methyl]benzenesulfonyl chloride has a molecular weight of 345.73 g/mol, XLogP of 2.14, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-3-[[methyl-(2,2,2-trifluoroacetyl)amino]methyl]benzenesulfonyl chloride is sourced from PubChem (CID 99109868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).