4-formyl-2,5-bis(trifluoromethyl)benzenesulfonamide

C9H5F6NO3S — CID 134638617

IUPAC4-formyl-2,5-bis(trifluoromethyl)benzenesulfonamide
SMILESNS(=O)(=O)c1cc(C(F)(F)F)c(C=O)cc1C(F)(F)F
InChIInChI=1S/C9H5F6NO3S/c10-8(11,12)5-2-7(20(16,18)19)6(9(13,14)15)1-4(5)3-17/h1-3H,(H2,16,18,19)
InChIKeyQZOOXPFUHQPAQY-UHFFFAOYSA-N
MW321.20 g/mol
LogP2.18
Rot. Bonds2

About 4-formyl-2,5-bis(trifluoromethyl)benzenesulfonamide

4-formyl-2,5-bis(trifluoromethyl)benzenesulfonamide (PubChem CID 134638617) has the molecular formula C9H5F6NO3S and a molecular weight of 321.20 g/mol. Its IUPAC name is 4-formyl-2,5-bis(trifluoromethyl)benzenesulfonamide.

Molecular Properties

Compound Name4-formyl-2,5-bis(trifluoromethyl)benzenesulfonamide
PubChem CID134638617
Molecular FormulaC9H5F6NO3S
Molecular Weight321.20 g/mol
Exact Mass320.99
IUPAC Name4-formyl-2,5-bis(trifluoromethyl)benzenesulfonamide
SMILESNS(=O)(=O)c1cc(C(F)(F)F)c(C=O)cc1C(F)(F)F
InChIInChI=1S/C9H5F6NO3S/c10-8(11,12)5-2-7(20(16,18)19)6(9(13,14)15)1-4(5)3-17/h1-3H,(H2,16,18,19)
InChIKeyQZOOXPFUHQPAQY-UHFFFAOYSA-N
XLogP2.18
TPSA77.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.20
LogP ≤ 52.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-ethyl-2,5-bis(trifluoromethyl)benzenesulfonamide
CID 119003631
5-methyl-2,4-bis(trifluoromethyl)benzenesulfonamide
CID 119007924
5-bromo-2,4-bis(trifluoromethyl)benzaldehyde
CID 119025268
2-bromo-4,5-bis(trifluoromethyl)benzenesulfonamide
CID 118845609
4-formyl-2,5-bis(trifluoromethyl)benzamide
CID 119008889
4-(trifluoromethyl)benzene-1,3-disulfonamide
CID 154218249
2-(aminomethyl)-4,5-bis(trifluoromethyl)benzaldehyde
CID 118846578
4-amino-2-(trifluoromethyl)benzenesulfonamide
CID 10610060
4-(bromomethyl)-2,5-bis(trifluoromethyl)benzaldehyde
CID 134618140
5-bromo-4-methyl-2-(trifluoromethyl)benzaldehyde
CID 90394938
4-amino-5-sulfamoyl-2-(trifluoromethyl)benzenesulfonic acid
CID 174929186
2-iodo-5-(trifluoromethyl)pyridine-4-sulfonamide
CID 131297995

Frequently Asked Questions

What is the IUPAC name of 4-formyl-2,5-bis(trifluoromethyl)benzenesulfonamide?
The IUPAC name of 4-formyl-2,5-bis(trifluoromethyl)benzenesulfonamide (CID 134638617) is 4-formyl-2,5-bis(trifluoromethyl)benzenesulfonamide.
What is the SMILES notation for 4-formyl-2,5-bis(trifluoromethyl)benzenesulfonamide?
The canonical SMILES for 4-formyl-2,5-bis(trifluoromethyl)benzenesulfonamide is NS(=O)(=O)c1cc(C(F)(F)F)c(C=O)cc1C(F)(F)F.
What is the InChIKey of 4-formyl-2,5-bis(trifluoromethyl)benzenesulfonamide?
The InChIKey is QZOOXPFUHQPAQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5F6NO3S/c10-8(11,12)5-2-7(20(16,18)19)6(9(13,14)15)1-4(5)3-17/h1-3H,(H2,16,18,19).
What are the key properties of 4-formyl-2,5-bis(trifluoromethyl)benzenesulfonamide?
4-formyl-2,5-bis(trifluoromethyl)benzenesulfonamide has a molecular weight of 321.20 g/mol, XLogP of 2.18, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-formyl-2,5-bis(trifluoromethyl)benzenesulfonamide is sourced from PubChem (CID 134638617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).