2-chloro-4-fluorobenzamide;2-[4-(trifluoromethoxy)phenyl]ethenesulfonic acid

C16H12ClF4NO5S — CID 174564704

IUPAC2-chloro-4-fluorobenzamide;2-[4-(trifluoromethoxy)phenyl]ethenesulfonic acid
SMILESNC(=O)c1ccc(F)cc1Cl.O=S(=O)(O)C=Cc1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C9H7F3O4S.C7H5ClFNO/c10-9(11,12)16-8-3-1-7(2-4-8)5-6-17(13,14)15;8-6-3-4(9)1-2-5(6)7(10)11/h1-6H,(H,13,14,15);1-3H,(H2,10,11)
InChIKeyNZRQHMLVEXUZNY-UHFFFAOYSA-N
MW441.79 g/mol
LogP4.02
Rot. Bonds4

About 2-chloro-4-fluorobenzamide;2-[4-(trifluoromethoxy)phenyl]ethenesulfonic acid

2-chloro-4-fluorobenzamide;2-[4-(trifluoromethoxy)phenyl]ethenesulfonic acid (PubChem CID 174564704) has the molecular formula C16H12ClF4NO5S and a molecular weight of 441.79 g/mol. Its IUPAC name is 2-chloro-4-fluorobenzamide;2-[4-(trifluoromethoxy)phenyl]ethenesulfonic acid.

Molecular Properties

Compound Name2-chloro-4-fluorobenzamide;2-[4-(trifluoromethoxy)phenyl]ethenesulfonic acid
PubChem CID174564704
Molecular FormulaC16H12ClF4NO5S
Molecular Weight441.79 g/mol
Exact Mass441.01
IUPAC Name2-chloro-4-fluorobenzamide;2-[4-(trifluoromethoxy)phenyl]ethenesulfonic acid
SMILESNC(=O)c1ccc(F)cc1Cl.O=S(=O)(O)C=Cc1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C9H7F3O4S.C7H5ClFNO/c10-9(11,12)16-8-3-1-7(2-4-8)5-6-17(13,14)15;8-6-3-4(9)1-2-5(6)7(10)11/h1-6H,(H,13,14,15);1-3H,(H2,10,11)
InChIKeyNZRQHMLVEXUZNY-UHFFFAOYSA-N
XLogP4.02
TPSA106.69 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.79
LogP ≤ 54.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

2-chloro-4-fluorobenzamide;2-(3-chlorophenyl)ethenesulfonic acid
CID 174564812
2-chloro-4-[4-(trifluoromethoxy)phenyl]benzamide
CID 134626175
sodium [4-fluoro-2-(trifluoromethyl)benzoyl]-[(E)-2-[4-(trifluoromethoxy)phenyl]ethenyl]sulfonylazanide
CID 23700230
2-chloro-4-fluoro-N-[4-(trifluoromethoxy)phenyl]benzamide
CID 26643241
2-bromo-4-fluorobenzamide;2-(3-chlorophenyl)ethenesulfonic acid
CID 174564696
2-chloro-5-(trifluoromethoxy)benzamide
CID 119004987
2,4-dimethylbenzamide;2-[4-(trifluoromethyl)phenyl]ethenesulfonic acid
CID 174549666
2,4-dichlorobenzamide;(E)-2-(3-hydroxyphenyl)ethenesulfonic acid
CID 87701295
2-bromo-4-fluorobenzamide;(E)-2-(2-chlorophenyl)ethenesulfonic acid
CID 87831163
4-bromo-2-chlorobenzamide;2-(3-chlorophenyl)ethenesulfonic acid
CID 174549658
2-chloro-4-[3-[[4-(trifluoromethoxy)phenyl]sulfonylamino]propanoylamino]benzamide
CID 55641818
2,4-bis(trifluoromethyl)benzamide;(E)-2-(3-chlorophenyl)ethenesulfonic acid
CID 87831752

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-fluorobenzamide;2-[4-(trifluoromethoxy)phenyl]ethenesulfonic acid?
The IUPAC name of 2-chloro-4-fluorobenzamide;2-[4-(trifluoromethoxy)phenyl]ethenesulfonic acid (CID 174564704) is 2-chloro-4-fluorobenzamide;2-[4-(trifluoromethoxy)phenyl]ethenesulfonic acid.
What is the SMILES notation for 2-chloro-4-fluorobenzamide;2-[4-(trifluoromethoxy)phenyl]ethenesulfonic acid?
The canonical SMILES for 2-chloro-4-fluorobenzamide;2-[4-(trifluoromethoxy)phenyl]ethenesulfonic acid is NC(=O)c1ccc(F)cc1Cl.O=S(=O)(O)C=Cc1ccc(OC(F)(F)F)cc1.
What is the InChIKey of 2-chloro-4-fluorobenzamide;2-[4-(trifluoromethoxy)phenyl]ethenesulfonic acid?
The InChIKey is NZRQHMLVEXUZNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7F3O4S.C7H5ClFNO/c10-9(11,12)16-8-3-1-7(2-4-8)5-6-17(13,14)15;8-6-3-4(9)1-2-5(6)7(10)11/h1-6H,(H,13,14,15);1-3H,(H2,10,11).
What are the key properties of 2-chloro-4-fluorobenzamide;2-[4-(trifluoromethoxy)phenyl]ethenesulfonic acid?
2-chloro-4-fluorobenzamide;2-[4-(trifluoromethoxy)phenyl]ethenesulfonic acid has a molecular weight of 441.79 g/mol, XLogP of 4.02, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-fluorobenzamide;2-[4-(trifluoromethoxy)phenyl]ethenesulfonic acid is sourced from PubChem (CID 174564704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).