(3-formylphenyl) 3-(trifluoromethyl)benzenesulfonate

C14H9F3O4S — CID 31481311

IUPAC(3-formylphenyl) 3-(trifluoromethyl)benzenesulfonate
SMILESO=Cc1cccc(OS(=O)(=O)c2cccc(C(F)(F)F)c2)c1
InChIInChI=1S/C14H9F3O4S/c15-14(16,17)11-4-2-6-13(8-11)22(19,20)21-12-5-1-3-10(7-12)9-18/h1-9H
InChIKeyKTZRQZBBCJZSSK-UHFFFAOYSA-N
MW330.28 g/mol
LogP3.29
Rot. Bonds4

About (3-formylphenyl) 3-(trifluoromethyl)benzenesulfonate

(3-formylphenyl) 3-(trifluoromethyl)benzenesulfonate (PubChem CID 31481311) has the molecular formula C14H9F3O4S and a molecular weight of 330.28 g/mol. Its IUPAC name is (3-formylphenyl) 3-(trifluoromethyl)benzenesulfonate.

Molecular Properties

Compound Name(3-formylphenyl) 3-(trifluoromethyl)benzenesulfonate
PubChem CID31481311
Molecular FormulaC14H9F3O4S
Molecular Weight330.28 g/mol
Exact Mass330.02
IUPAC Name(3-formylphenyl) 3-(trifluoromethyl)benzenesulfonate
SMILESO=Cc1cccc(OS(=O)(=O)c2cccc(C(F)(F)F)c2)c1
InChIInChI=1S/C14H9F3O4S/c15-14(16,17)11-4-2-6-13(8-11)22(19,20)21-12-5-1-3-10(7-12)9-18/h1-9H
InChIKeyKTZRQZBBCJZSSK-UHFFFAOYSA-N
XLogP3.29
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.28
LogP ≤ 53.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

3-[3-(trifluoromethyl)phenoxy]benzaldehyde
CID 522711
[3-(trifluoromethyl)phenyl] 4-methylbenzenesulfonate
CID 11243986
1-fluorosulfonyloxy-3-(trifluoromethyl)benzene
CID 71651266
3-[(E)-2-[3-(trifluoromethyl)phenyl]ethenyl]benzaldehyde
CID 122476067
3-(trifluoromethoxy)-5-[(E)-2-[3-(trifluoromethyl)phenyl]ethenyl]benzaldehyde
CID 122475563
(1-methylbenzimidazol-5-yl) 3-(trifluoromethyl)benzenesulfonate
CID 90538358
(4-pyridin-2-yloxyphenyl) 3-(trifluoromethyl)benzenesulfonate
CID 24656913
[3-[[2-methylpropyl-[(E)-3-phenylprop-2-enoyl]amino]methyl]phenyl] 3-(trifluoromethyl)benzenesulfonate
CID 6005597
(3-formylphenyl) thiophene-2-sulfonate
CID 31390627
[3-[[2,2-dimethylpropanoyl(2-methoxyethyl)amino]methyl]phenyl] 3-(trifluoromethyl)benzenesulfonate
CID 42775380
[3-[[2-methoxyethyl(propanoyl)amino]methyl]phenyl] 3-(trifluoromethyl)benzenesulfonate
CID 4684038
methane;3-(trifluoromethoxy)benzaldehyde
CID 143923091

Frequently Asked Questions

What is the IUPAC name of (3-formylphenyl) 3-(trifluoromethyl)benzenesulfonate?
The IUPAC name of (3-formylphenyl) 3-(trifluoromethyl)benzenesulfonate (CID 31481311) is (3-formylphenyl) 3-(trifluoromethyl)benzenesulfonate.
What is the SMILES notation for (3-formylphenyl) 3-(trifluoromethyl)benzenesulfonate?
The canonical SMILES for (3-formylphenyl) 3-(trifluoromethyl)benzenesulfonate is O=Cc1cccc(OS(=O)(=O)c2cccc(C(F)(F)F)c2)c1.
What is the InChIKey of (3-formylphenyl) 3-(trifluoromethyl)benzenesulfonate?
The InChIKey is KTZRQZBBCJZSSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9F3O4S/c15-14(16,17)11-4-2-6-13(8-11)22(19,20)21-12-5-1-3-10(7-12)9-18/h1-9H.
What are the key properties of (3-formylphenyl) 3-(trifluoromethyl)benzenesulfonate?
(3-formylphenyl) 3-(trifluoromethyl)benzenesulfonate has a molecular weight of 330.28 g/mol, XLogP of 3.29, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-formylphenyl) 3-(trifluoromethyl)benzenesulfonate is sourced from PubChem (CID 31481311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).