(2,3-difluoro-4-formyl-5-methylphenyl) trifluoromethanesulfonate

C9H5F5O4S — CID 172684877

IUPAC(2,3-difluoro-4-formyl-5-methylphenyl) trifluoromethanesulfonate
SMILESCc1cc(OS(=O)(=O)C(F)(F)F)c(F)c(F)c1C=O
InChIInChI=1S/C9H5F5O4S/c1-4-2-6(8(11)7(10)5(4)3-15)18-19(16,17)9(12,13)14/h2-3H,1H3
InChIKeyAXABYQNDWAPMKW-UHFFFAOYSA-N
MW304.19 g/mol
LogP2.31
Rot. Bonds3

About (2,3-difluoro-4-formyl-5-methylphenyl) trifluoromethanesulfonate

(2,3-difluoro-4-formyl-5-methylphenyl) trifluoromethanesulfonate (PubChem CID 172684877) has the molecular formula C9H5F5O4S and a molecular weight of 304.19 g/mol. Its IUPAC name is (2,3-difluoro-4-formyl-5-methylphenyl) trifluoromethanesulfonate.

Molecular Properties

Compound Name(2,3-difluoro-4-formyl-5-methylphenyl) trifluoromethanesulfonate
PubChem CID172684877
Molecular FormulaC9H5F5O4S
Molecular Weight304.19 g/mol
Exact Mass303.98
IUPAC Name(2,3-difluoro-4-formyl-5-methylphenyl) trifluoromethanesulfonate
SMILESCc1cc(OS(=O)(=O)C(F)(F)F)c(F)c(F)c1C=O
InChIInChI=1S/C9H5F5O4S/c1-4-2-6(8(11)7(10)5(4)3-15)18-19(16,17)9(12,13)14/h2-3H,1H3
InChIKeyAXABYQNDWAPMKW-UHFFFAOYSA-N
XLogP2.31
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.19
LogP ≤ 52.31
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

(5-formyl-2,4-dimethylphenyl) trifluoromethanesulfonate
CID 101194455
(5-formyl-2-methoxy-4-methylphenyl) trifluoromethanesulfonate
CID 101194457
[4-formyl-3-(methoxymethoxy)-5-methylphenyl] trifluoromethanesulfonate
CID 88935923
(3,5-difluoro-4-formylphenyl) trifluoromethanesulfonate
CID 122583120
[2-formyl-3-methyl-5-(3-methylphenoxy)phenyl] trifluoromethanesulfonate
CID 58292753
(3-ethyl-2-formyl-5-methylphenyl) trifluoromethanesulfonate;2-ethyl-6-hydroxy-4-methylbenzaldehyde
CID 159755252
[3,6,7-tris(trifluoromethylsulfonyloxy)biphenylen-2-yl] trifluoromethanesulfonate
CID 146535593
methyl 2-formyl-6-hydroxy-3-methyl-4-(trifluoromethylsulfonyloxy)benzoate
CID 142962501
(2-iodosulfanyl-3,4-dimethoxy-5-methylphenyl) trifluoromethanesulfonate
CID 146619372
ethane;(2-methylphenyl) trifluoromethanesulfonate
CID 91178585
(4,5-dimethyl-2-trimethylsilylphenyl) trifluoromethanesulfonate;methanesulfonic acid
CID 174845755
(2-acetyl-4-chloro-5-methylphenyl) trifluoromethanesulfonate
CID 59671858

Frequently Asked Questions

What is the IUPAC name of (2,3-difluoro-4-formyl-5-methylphenyl) trifluoromethanesulfonate?
The IUPAC name of (2,3-difluoro-4-formyl-5-methylphenyl) trifluoromethanesulfonate (CID 172684877) is (2,3-difluoro-4-formyl-5-methylphenyl) trifluoromethanesulfonate.
What is the SMILES notation for (2,3-difluoro-4-formyl-5-methylphenyl) trifluoromethanesulfonate?
The canonical SMILES for (2,3-difluoro-4-formyl-5-methylphenyl) trifluoromethanesulfonate is Cc1cc(OS(=O)(=O)C(F)(F)F)c(F)c(F)c1C=O.
What is the InChIKey of (2,3-difluoro-4-formyl-5-methylphenyl) trifluoromethanesulfonate?
The InChIKey is AXABYQNDWAPMKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5F5O4S/c1-4-2-6(8(11)7(10)5(4)3-15)18-19(16,17)9(12,13)14/h2-3H,1H3.
What are the key properties of (2,3-difluoro-4-formyl-5-methylphenyl) trifluoromethanesulfonate?
(2,3-difluoro-4-formyl-5-methylphenyl) trifluoromethanesulfonate has a molecular weight of 304.19 g/mol, XLogP of 2.31, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2,3-difluoro-4-formyl-5-methylphenyl) trifluoromethanesulfonate is sourced from PubChem (CID 172684877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).