(3,5-difluoro-4-formylphenyl) trifluoromethanesulfonate

C8H3F5O4S — CID 122583120

IUPAC(3,5-difluoro-4-formylphenyl) trifluoromethanesulfonate
SMILESO=Cc1c(F)cc(OS(=O)(=O)C(F)(F)F)cc1F
InChIInChI=1S/C8H3F5O4S/c9-6-1-4(2-7(10)5(6)3-14)17-18(15,16)8(11,12)13/h1-3H
InChIKeyNBBXYVNEAPPDQO-UHFFFAOYSA-N
MW290.17 g/mol
LogP2.01
Rot. Bonds3

About (3,5-difluoro-4-formylphenyl) trifluoromethanesulfonate

(3,5-difluoro-4-formylphenyl) trifluoromethanesulfonate (PubChem CID 122583120) has the molecular formula C8H3F5O4S and a molecular weight of 290.17 g/mol. Its IUPAC name is (3,5-difluoro-4-formylphenyl) trifluoromethanesulfonate.

Molecular Properties

Compound Name(3,5-difluoro-4-formylphenyl) trifluoromethanesulfonate
PubChem CID122583120
Molecular FormulaC8H3F5O4S
Molecular Weight290.17 g/mol
Exact Mass289.97
IUPAC Name(3,5-difluoro-4-formylphenyl) trifluoromethanesulfonate
SMILESO=Cc1c(F)cc(OS(=O)(=O)C(F)(F)F)cc1F
InChIInChI=1S/C8H3F5O4S/c9-6-1-4(2-7(10)5(6)3-14)17-18(15,16)8(11,12)13/h1-3H
InChIKeyNBBXYVNEAPPDQO-UHFFFAOYSA-N
XLogP2.01
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.17
LogP ≤ 52.01
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'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Related Compounds

[3,5-bis(trifluoromethylsulfonyloxy)phenyl] trifluoromethanesulfonate
CID 19421193
(3-formyl-5-methylphenyl) trifluoromethanesulfonate
CID 122476307
3,5-difluoro-4-formylbenzoic acid
CID 45073629
[3-methyl-5-(trifluoromethylsulfonyloxy)phenyl] trifluoromethanesulfonate
CID 87426255
(2,3-difluoro-4-formyl-5-methylphenyl) trifluoromethanesulfonate
CID 172684877
(2,4,6-trifluorophenyl) trifluoromethanesulfonate
CID 87155117
[4-formyl-3-(methoxymethoxy)-5-methylphenyl] trifluoromethanesulfonate
CID 88935923
[6-(trifluoromethylsulfonyloxy)naphthalen-2-yl] trifluoromethanesulfonate
CID 11761662
(4-chloro-2-formylphenyl) trifluoromethanesulfonate
CID 11737792
2-amino-6-fluoro-4-(trifluoromethoxy)benzaldehyde
CID 118991858
(3-fluoro-5-methylsulfonylphenyl) trifluoromethanesulfonate
CID 174416516
(4-chlorophenyl) trifluoromethanesulfonate
CID 581424

Frequently Asked Questions

What is the IUPAC name of (3,5-difluoro-4-formylphenyl) trifluoromethanesulfonate?
The IUPAC name of (3,5-difluoro-4-formylphenyl) trifluoromethanesulfonate (CID 122583120) is (3,5-difluoro-4-formylphenyl) trifluoromethanesulfonate.
What is the SMILES notation for (3,5-difluoro-4-formylphenyl) trifluoromethanesulfonate?
The canonical SMILES for (3,5-difluoro-4-formylphenyl) trifluoromethanesulfonate is O=Cc1c(F)cc(OS(=O)(=O)C(F)(F)F)cc1F.
What is the InChIKey of (3,5-difluoro-4-formylphenyl) trifluoromethanesulfonate?
The InChIKey is NBBXYVNEAPPDQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H3F5O4S/c9-6-1-4(2-7(10)5(6)3-14)17-18(15,16)8(11,12)13/h1-3H.
What are the key properties of (3,5-difluoro-4-formylphenyl) trifluoromethanesulfonate?
(3,5-difluoro-4-formylphenyl) trifluoromethanesulfonate has a molecular weight of 290.17 g/mol, XLogP of 2.01, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3,5-difluoro-4-formylphenyl) trifluoromethanesulfonate is sourced from PubChem (CID 122583120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).