2-formyl-4-phenyl-3-(trifluoromethyl)benzenesulfonic acid

C14H9F3O4S — CID 141446061

IUPAC2-formyl-4-phenyl-3-(trifluoromethyl)benzenesulfonic acid
SMILESO=Cc1c(S(=O)(=O)O)ccc(-c2ccccc2)c1C(F)(F)F
InChIInChI=1S/C14H9F3O4S/c15-14(16,17)13-10(9-4-2-1-3-5-9)6-7-12(11(13)8-18)22(19,20)21/h1-8H,(H,19,20,21)
InChIKeyNAEJPDRPRFROMX-UHFFFAOYSA-N
MW330.28 g/mol
LogP3.43
Rot. Bonds3

About 2-formyl-4-phenyl-3-(trifluoromethyl)benzenesulfonic acid

2-formyl-4-phenyl-3-(trifluoromethyl)benzenesulfonic acid (PubChem CID 141446061) has the molecular formula C14H9F3O4S and a molecular weight of 330.28 g/mol. Its IUPAC name is 2-formyl-4-phenyl-3-(trifluoromethyl)benzenesulfonic acid.

Molecular Properties

Compound Name2-formyl-4-phenyl-3-(trifluoromethyl)benzenesulfonic acid
PubChem CID141446061
Molecular FormulaC14H9F3O4S
Molecular Weight330.28 g/mol
Exact Mass330.02
IUPAC Name2-formyl-4-phenyl-3-(trifluoromethyl)benzenesulfonic acid
SMILESO=Cc1c(S(=O)(=O)O)ccc(-c2ccccc2)c1C(F)(F)F
InChIInChI=1S/C14H9F3O4S/c15-14(16,17)13-10(9-4-2-1-3-5-9)6-7-12(11(13)8-18)22(19,20)21/h1-8H,(H,19,20,21)
InChIKeyNAEJPDRPRFROMX-UHFFFAOYSA-N
XLogP3.43
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.28
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-formyl-4-phenyl-3-(trifluoromethyl)benzenesulfonic acid?
The IUPAC name of 2-formyl-4-phenyl-3-(trifluoromethyl)benzenesulfonic acid (CID 141446061) is 2-formyl-4-phenyl-3-(trifluoromethyl)benzenesulfonic acid.
What is the SMILES notation for 2-formyl-4-phenyl-3-(trifluoromethyl)benzenesulfonic acid?
The canonical SMILES for 2-formyl-4-phenyl-3-(trifluoromethyl)benzenesulfonic acid is O=Cc1c(S(=O)(=O)O)ccc(-c2ccccc2)c1C(F)(F)F.
What is the InChIKey of 2-formyl-4-phenyl-3-(trifluoromethyl)benzenesulfonic acid?
The InChIKey is NAEJPDRPRFROMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9F3O4S/c15-14(16,17)13-10(9-4-2-1-3-5-9)6-7-12(11(13)8-18)22(19,20)21/h1-8H,(H,19,20,21).
What are the key properties of 2-formyl-4-phenyl-3-(trifluoromethyl)benzenesulfonic acid?
2-formyl-4-phenyl-3-(trifluoromethyl)benzenesulfonic acid has a molecular weight of 330.28 g/mol, XLogP of 3.43, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-formyl-4-phenyl-3-(trifluoromethyl)benzenesulfonic acid is sourced from PubChem (CID 141446061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).