2,4-bis(trifluoromethyl)benzamide;(E)-2-thiophen-2-ylethenesulfonic acid

C15H11F6NO4S2 — CID 87642281

IUPAC2,4-bis(trifluoromethyl)benzamide;(E)-2-thiophen-2-ylethenesulfonic acid
SMILESNC(=O)c1ccc(C(F)(F)F)cc1C(F)(F)F.O=S(=O)(O)/C=C/c1cccs1
InChIInChI=1S/C9H5F6NO.C6H6O3S2/c10-8(11,12)4-1-2-5(7(16)17)6(3-4)9(13,14)15;7-11(8,9)5-3-6-2-1-4-10-6/h1-3H,(H2,16,17);1-5H,(H,7,8,9)/b;5-3+
InChIKeyIAKVIBDFCFXLLP-GWDXERMASA-N
MW447.38 g/mol
LogP4.43
Rot. Bonds3

About 2,4-bis(trifluoromethyl)benzamide;(E)-2-thiophen-2-ylethenesulfonic acid

2,4-bis(trifluoromethyl)benzamide;(E)-2-thiophen-2-ylethenesulfonic acid (PubChem CID 87642281) has the molecular formula C15H11F6NO4S2 and a molecular weight of 447.38 g/mol. Its IUPAC name is 2,4-bis(trifluoromethyl)benzamide;(E)-2-thiophen-2-ylethenesulfonic acid.

Molecular Properties

Compound Name2,4-bis(trifluoromethyl)benzamide;(E)-2-thiophen-2-ylethenesulfonic acid
PubChem CID87642281
Molecular FormulaC15H11F6NO4S2
Molecular Weight447.38 g/mol
Exact Mass447.00
IUPAC Name2,4-bis(trifluoromethyl)benzamide;(E)-2-thiophen-2-ylethenesulfonic acid
SMILESNC(=O)c1ccc(C(F)(F)F)cc1C(F)(F)F.O=S(=O)(O)/C=C/c1cccs1
InChIInChI=1S/C9H5F6NO.C6H6O3S2/c10-8(11,12)4-1-2-5(7(16)17)6(3-4)9(13,14)15;7-11(8,9)5-3-6-2-1-4-10-6/h1-3H,(H2,16,17);1-5H,(H,7,8,9)/b;5-3+
InChIKeyIAKVIBDFCFXLLP-GWDXERMASA-N
XLogP4.43
TPSA97.46 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.38
LogP ≤ 54.43
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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Frequently Asked Questions

What is the IUPAC name of 2,4-bis(trifluoromethyl)benzamide;(E)-2-thiophen-2-ylethenesulfonic acid?
The IUPAC name of 2,4-bis(trifluoromethyl)benzamide;(E)-2-thiophen-2-ylethenesulfonic acid (CID 87642281) is 2,4-bis(trifluoromethyl)benzamide;(E)-2-thiophen-2-ylethenesulfonic acid.
What is the SMILES notation for 2,4-bis(trifluoromethyl)benzamide;(E)-2-thiophen-2-ylethenesulfonic acid?
The canonical SMILES for 2,4-bis(trifluoromethyl)benzamide;(E)-2-thiophen-2-ylethenesulfonic acid is NC(=O)c1ccc(C(F)(F)F)cc1C(F)(F)F.O=S(=O)(O)/C=C/c1cccs1.
What is the InChIKey of 2,4-bis(trifluoromethyl)benzamide;(E)-2-thiophen-2-ylethenesulfonic acid?
The InChIKey is IAKVIBDFCFXLLP-GWDXERMASA-N. The full InChI is InChI=1S/C9H5F6NO.C6H6O3S2/c10-8(11,12)4-1-2-5(7(16)17)6(3-4)9(13,14)15;7-11(8,9)5-3-6-2-1-4-10-6/h1-3H,(H2,16,17);1-5H,(H,7,8,9)/b;5-3+.
What are the key properties of 2,4-bis(trifluoromethyl)benzamide;(E)-2-thiophen-2-ylethenesulfonic acid?
2,4-bis(trifluoromethyl)benzamide;(E)-2-thiophen-2-ylethenesulfonic acid has a molecular weight of 447.38 g/mol, XLogP of 4.43, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-bis(trifluoromethyl)benzamide;(E)-2-thiophen-2-ylethenesulfonic acid is sourced from PubChem (CID 87642281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).