(2-chloro-4-cyclopropylphenyl) trifluoromethanesulfonate

C10H8ClF3O3S — CID 138975687

IUPAC(2-chloro-4-cyclopropylphenyl) trifluoromethanesulfonate
SMILESO=S(=O)(Oc1ccc(C2CC2)cc1Cl)C(F)(F)F
InChIInChI=1S/C10H8ClF3O3S/c11-8-5-7(6-1-2-6)3-4-9(8)17-18(15,16)10(12,13)14/h3-6H,1-2H2
InChIKeyZDGZSGLENBJICB-UHFFFAOYSA-N
MW300.69 g/mol
LogP3.45
Rot. Bonds3

About (2-chloro-4-cyclopropylphenyl) trifluoromethanesulfonate

(2-chloro-4-cyclopropylphenyl) trifluoromethanesulfonate (PubChem CID 138975687) has the molecular formula C10H8ClF3O3S and a molecular weight of 300.69 g/mol. Its IUPAC name is (2-chloro-4-cyclopropylphenyl) trifluoromethanesulfonate.

Molecular Properties

Compound Name(2-chloro-4-cyclopropylphenyl) trifluoromethanesulfonate
PubChem CID138975687
Molecular FormulaC10H8ClF3O3S
Molecular Weight300.69 g/mol
Exact Mass299.98
IUPAC Name(2-chloro-4-cyclopropylphenyl) trifluoromethanesulfonate
SMILESO=S(=O)(Oc1ccc(C2CC2)cc1Cl)C(F)(F)F
InChIInChI=1S/C10H8ClF3O3S/c11-8-5-7(6-1-2-6)3-4-9(8)17-18(15,16)10(12,13)14/h3-6H,1-2H2
InChIKeyZDGZSGLENBJICB-UHFFFAOYSA-N
XLogP3.45
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.69
LogP ≤ 53.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-cyclopropylphenyl) trifluoromethanesulfonate?
The IUPAC name of (2-chloro-4-cyclopropylphenyl) trifluoromethanesulfonate (CID 138975687) is (2-chloro-4-cyclopropylphenyl) trifluoromethanesulfonate.
What is the SMILES notation for (2-chloro-4-cyclopropylphenyl) trifluoromethanesulfonate?
The canonical SMILES for (2-chloro-4-cyclopropylphenyl) trifluoromethanesulfonate is O=S(=O)(Oc1ccc(C2CC2)cc1Cl)C(F)(F)F.
What is the InChIKey of (2-chloro-4-cyclopropylphenyl) trifluoromethanesulfonate?
The InChIKey is ZDGZSGLENBJICB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8ClF3O3S/c11-8-5-7(6-1-2-6)3-4-9(8)17-18(15,16)10(12,13)14/h3-6H,1-2H2.
What are the key properties of (2-chloro-4-cyclopropylphenyl) trifluoromethanesulfonate?
(2-chloro-4-cyclopropylphenyl) trifluoromethanesulfonate has a molecular weight of 300.69 g/mol, XLogP of 3.45, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-chloro-4-cyclopropylphenyl) trifluoromethanesulfonate is sourced from PubChem (CID 138975687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).