[4-chloro-2-formyl-5-(trifluoromethyl)phenyl] trifluoromethanesulfonate

C9H3ClF6O4S — CID 172802916

IUPAC[4-chloro-2-formyl-5-(trifluoromethyl)phenyl] trifluoromethanesulfonate
SMILESO=Cc1cc(Cl)c(C(F)(F)F)cc1OS(=O)(=O)C(F)(F)F
InChIInChI=1S/C9H3ClF6O4S/c10-6-1-4(3-17)7(2-5(6)8(11,12)13)20-21(18,19)9(14,15)16/h1-3H
InChIKeyRCOVOEUAQFJYSV-UHFFFAOYSA-N
MW356.63 g/mol
LogP3.40
Rot. Bonds3

About [4-chloro-2-formyl-5-(trifluoromethyl)phenyl] trifluoromethanesulfonate

[4-chloro-2-formyl-5-(trifluoromethyl)phenyl] trifluoromethanesulfonate (PubChem CID 172802916) has the molecular formula C9H3ClF6O4S and a molecular weight of 356.63 g/mol. Its IUPAC name is [4-chloro-2-formyl-5-(trifluoromethyl)phenyl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[4-chloro-2-formyl-5-(trifluoromethyl)phenyl] trifluoromethanesulfonate
PubChem CID172802916
Molecular FormulaC9H3ClF6O4S
Molecular Weight356.63 g/mol
Exact Mass355.93
IUPAC Name[4-chloro-2-formyl-5-(trifluoromethyl)phenyl] trifluoromethanesulfonate
SMILESO=Cc1cc(Cl)c(C(F)(F)F)cc1OS(=O)(=O)C(F)(F)F
InChIInChI=1S/C9H3ClF6O4S/c10-6-1-4(3-17)7(2-5(6)8(11,12)13)20-21(18,19)9(14,15)16/h1-3H
InChIKeyRCOVOEUAQFJYSV-UHFFFAOYSA-N
XLogP3.40
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.63
LogP ≤ 53.40
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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Frequently Asked Questions

What is the IUPAC name of [4-chloro-2-formyl-5-(trifluoromethyl)phenyl] trifluoromethanesulfonate?
The IUPAC name of [4-chloro-2-formyl-5-(trifluoromethyl)phenyl] trifluoromethanesulfonate (CID 172802916) is [4-chloro-2-formyl-5-(trifluoromethyl)phenyl] trifluoromethanesulfonate.
What is the SMILES notation for [4-chloro-2-formyl-5-(trifluoromethyl)phenyl] trifluoromethanesulfonate?
The canonical SMILES for [4-chloro-2-formyl-5-(trifluoromethyl)phenyl] trifluoromethanesulfonate is O=Cc1cc(Cl)c(C(F)(F)F)cc1OS(=O)(=O)C(F)(F)F.
What is the InChIKey of [4-chloro-2-formyl-5-(trifluoromethyl)phenyl] trifluoromethanesulfonate?
The InChIKey is RCOVOEUAQFJYSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H3ClF6O4S/c10-6-1-4(3-17)7(2-5(6)8(11,12)13)20-21(18,19)9(14,15)16/h1-3H.
What are the key properties of [4-chloro-2-formyl-5-(trifluoromethyl)phenyl] trifluoromethanesulfonate?
[4-chloro-2-formyl-5-(trifluoromethyl)phenyl] trifluoromethanesulfonate has a molecular weight of 356.63 g/mol, XLogP of 3.40, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-chloro-2-formyl-5-(trifluoromethyl)phenyl] trifluoromethanesulfonate is sourced from PubChem (CID 172802916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).