(3-formyl-5-methylphenyl) trifluoromethanesulfonate

C9H7F3O4S — CID 122476307

IUPAC(3-formyl-5-methylphenyl) trifluoromethanesulfonate
SMILESCc1cc(C=O)cc(OS(=O)(=O)C(F)(F)F)c1
InChIInChI=1S/C9H7F3O4S/c1-6-2-7(5-13)4-8(3-6)16-17(14,15)9(10,11)12/h2-5H,1H3
InChIKeyDUUMNPOANYEALX-UHFFFAOYSA-N
MW268.21 g/mol
LogP2.04
Rot. Bonds3

About (3-formyl-5-methylphenyl) trifluoromethanesulfonate

(3-formyl-5-methylphenyl) trifluoromethanesulfonate (PubChem CID 122476307) has the molecular formula C9H7F3O4S and a molecular weight of 268.21 g/mol. Its IUPAC name is (3-formyl-5-methylphenyl) trifluoromethanesulfonate.

Molecular Properties

Compound Name(3-formyl-5-methylphenyl) trifluoromethanesulfonate
PubChem CID122476307
Molecular FormulaC9H7F3O4S
Molecular Weight268.21 g/mol
Exact Mass268.00
IUPAC Name(3-formyl-5-methylphenyl) trifluoromethanesulfonate
SMILESCc1cc(C=O)cc(OS(=O)(=O)C(F)(F)F)c1
InChIInChI=1S/C9H7F3O4S/c1-6-2-7(5-13)4-8(3-6)16-17(14,15)9(10,11)12/h2-5H,1H3
InChIKeyDUUMNPOANYEALX-UHFFFAOYSA-N
XLogP2.04
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.21
LogP ≤ 52.04
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-methyl-5-(trifluoromethylsulfonyloxy)phenyl] trifluoromethanesulfonate
CID 87426255
[3,5-bis(trifluoromethylsulfonyloxy)phenyl] trifluoromethanesulfonate
CID 19421193
(4-formyl-2,6-dimethoxyphenyl) trifluoromethanesulfonate
CID 11045242
(3-methyl-5-phenylphenyl) trifluoromethanesulfonate
CID 18474574
(3,5-difluoro-4-formylphenyl) trifluoromethanesulfonate
CID 122583120
3-methyl-5-trimethylsilyloxybenzaldehyde
CID 131106170
(4-chloro-3,5-dimethylphenyl) trifluoromethanesulfonate
CID 135085815
[2-methyl-6-(trifluoromethylsulfonyloxy)-4-pyridinyl] trifluoromethanesulfonate
CID 134590456
3-(2-hydroxyethoxy)-5-methylbenzaldehyde
CID 170132633
[2-formyl-3-methyl-5-(3-methylphenoxy)phenyl] trifluoromethanesulfonate
CID 58292753
5-[(E)-2-(4-aminophenyl)ethenyl]benzene-1,3-diamine;diphenylmethanimine;[4-[(E)-2-[3-methyl-5-(trifluoromethylsulfonyloxy)phenyl]ethenyl]phenyl] trifluoromethanesulfonate
CID 163525188
3-formyl-5-methylbenzoic acid
CID 19788173

Frequently Asked Questions

What is the IUPAC name of (3-formyl-5-methylphenyl) trifluoromethanesulfonate?
The IUPAC name of (3-formyl-5-methylphenyl) trifluoromethanesulfonate (CID 122476307) is (3-formyl-5-methylphenyl) trifluoromethanesulfonate.
What is the SMILES notation for (3-formyl-5-methylphenyl) trifluoromethanesulfonate?
The canonical SMILES for (3-formyl-5-methylphenyl) trifluoromethanesulfonate is Cc1cc(C=O)cc(OS(=O)(=O)C(F)(F)F)c1.
What is the InChIKey of (3-formyl-5-methylphenyl) trifluoromethanesulfonate?
The InChIKey is DUUMNPOANYEALX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7F3O4S/c1-6-2-7(5-13)4-8(3-6)16-17(14,15)9(10,11)12/h2-5H,1H3.
What are the key properties of (3-formyl-5-methylphenyl) trifluoromethanesulfonate?
(3-formyl-5-methylphenyl) trifluoromethanesulfonate has a molecular weight of 268.21 g/mol, XLogP of 2.04, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-formyl-5-methylphenyl) trifluoromethanesulfonate is sourced from PubChem (CID 122476307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).