(2-chloro-4-cyanophenyl) trifluoromethanesulfonate

C8H3ClF3NO3S — CID 16719325

IUPAC(2-chloro-4-cyanophenyl) trifluoromethanesulfonate
SMILESN#Cc1ccc(OS(=O)(=O)C(F)(F)F)c(Cl)c1
InChIInChI=1S/C8H3ClF3NO3S/c9-6-3-5(4-13)1-2-7(6)16-17(14,15)8(10,11)12/h1-3H
InChIKeyDTHBRPFQPGTPMI-UHFFFAOYSA-N
MW285.63 g/mol
LogP2.44
Rot. Bonds2

About (2-chloro-4-cyanophenyl) trifluoromethanesulfonate

(2-chloro-4-cyanophenyl) trifluoromethanesulfonate (PubChem CID 16719325) has the molecular formula C8H3ClF3NO3S and a molecular weight of 285.63 g/mol. Its IUPAC name is (2-chloro-4-cyanophenyl) trifluoromethanesulfonate.

Molecular Properties

Compound Name(2-chloro-4-cyanophenyl) trifluoromethanesulfonate
PubChem CID16719325
Molecular FormulaC8H3ClF3NO3S
Molecular Weight285.63 g/mol
Exact Mass284.95
IUPAC Name(2-chloro-4-cyanophenyl) trifluoromethanesulfonate
SMILESN#Cc1ccc(OS(=O)(=O)C(F)(F)F)c(Cl)c1
InChIInChI=1S/C8H3ClF3NO3S/c9-6-3-5(4-13)1-2-7(6)16-17(14,15)8(10,11)12/h1-3H
InChIKeyDTHBRPFQPGTPMI-UHFFFAOYSA-N
XLogP2.44
TPSA67.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.63
LogP ≤ 52.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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 (2-chloro-4-cyanophenyl) trifluoromethanesulfonate?
The IUPAC name of (2-chloro-4-cyanophenyl) trifluoromethanesulfonate (CID 16719325) is (2-chloro-4-cyanophenyl) trifluoromethanesulfonate.
What is the SMILES notation for (2-chloro-4-cyanophenyl) trifluoromethanesulfonate?
The canonical SMILES for (2-chloro-4-cyanophenyl) trifluoromethanesulfonate is N#Cc1ccc(OS(=O)(=O)C(F)(F)F)c(Cl)c1.
What is the InChIKey of (2-chloro-4-cyanophenyl) trifluoromethanesulfonate?
The InChIKey is DTHBRPFQPGTPMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H3ClF3NO3S/c9-6-3-5(4-13)1-2-7(6)16-17(14,15)8(10,11)12/h1-3H.
What are the key properties of (2-chloro-4-cyanophenyl) trifluoromethanesulfonate?
(2-chloro-4-cyanophenyl) trifluoromethanesulfonate has a molecular weight of 285.63 g/mol, XLogP of 2.44, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-chloro-4-cyanophenyl) trifluoromethanesulfonate is sourced from PubChem (CID 16719325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).