[2-(3-methylphenoxy)-3-oxopropyl] 2-chloro-5-(trifluoromethyl)benzenesulfonate

C17H14ClF3O5S — CID 57291517

IUPAC[2-(3-methylphenoxy)-3-oxopropyl] 2-chloro-5-(trifluoromethyl)benzenesulfonate
SMILESCc1cccc(OC(C=O)COS(=O)(=O)c2cc(C(F)(F)F)ccc2Cl)c1
InChIInChI=1S/C17H14ClF3O5S/c1-11-3-2-4-13(7-11)26-14(9-22)10-25-27(23,24)16-8-12(17(19,20)21)5-6-15(16)18/h2-9,14H,10H2,1H3
InChIKeyDEYQGDAJMNZDMJ-UHFFFAOYSA-N
MW422.81 g/mol
LogP4.02
Rot. Bonds7

About [2-(3-methylphenoxy)-3-oxopropyl] 2-chloro-5-(trifluoromethyl)benzenesulfonate

[2-(3-methylphenoxy)-3-oxopropyl] 2-chloro-5-(trifluoromethyl)benzenesulfonate (PubChem CID 57291517) has the molecular formula C17H14ClF3O5S and a molecular weight of 422.81 g/mol. Its IUPAC name is [2-(3-methylphenoxy)-3-oxopropyl] 2-chloro-5-(trifluoromethyl)benzenesulfonate.

Molecular Properties

Compound Name[2-(3-methylphenoxy)-3-oxopropyl] 2-chloro-5-(trifluoromethyl)benzenesulfonate
PubChem CID57291517
Molecular FormulaC17H14ClF3O5S
Molecular Weight422.81 g/mol
Exact Mass422.02
IUPAC Name[2-(3-methylphenoxy)-3-oxopropyl] 2-chloro-5-(trifluoromethyl)benzenesulfonate
SMILESCc1cccc(OC(C=O)COS(=O)(=O)c2cc(C(F)(F)F)ccc2Cl)c1
InChIInChI=1S/C17H14ClF3O5S/c1-11-3-2-4-13(7-11)26-14(9-22)10-25-27(23,24)16-8-12(17(19,20)21)5-6-15(16)18/h2-9,14H,10H2,1H3
InChIKeyDEYQGDAJMNZDMJ-UHFFFAOYSA-N
XLogP4.02
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.81
LogP ≤ 54.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-(3-methylphenoxy)-3-oxopropyl] 2-chloro-5-(trifluoromethyl)benzenesulfonate?
The IUPAC name of [2-(3-methylphenoxy)-3-oxopropyl] 2-chloro-5-(trifluoromethyl)benzenesulfonate (CID 57291517) is [2-(3-methylphenoxy)-3-oxopropyl] 2-chloro-5-(trifluoromethyl)benzenesulfonate.
What is the SMILES notation for [2-(3-methylphenoxy)-3-oxopropyl] 2-chloro-5-(trifluoromethyl)benzenesulfonate?
The canonical SMILES for [2-(3-methylphenoxy)-3-oxopropyl] 2-chloro-5-(trifluoromethyl)benzenesulfonate is Cc1cccc(OC(C=O)COS(=O)(=O)c2cc(C(F)(F)F)ccc2Cl)c1.
What is the InChIKey of [2-(3-methylphenoxy)-3-oxopropyl] 2-chloro-5-(trifluoromethyl)benzenesulfonate?
The InChIKey is DEYQGDAJMNZDMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14ClF3O5S/c1-11-3-2-4-13(7-11)26-14(9-22)10-25-27(23,24)16-8-12(17(19,20)21)5-6-15(16)18/h2-9,14H,10H2,1H3.
What are the key properties of [2-(3-methylphenoxy)-3-oxopropyl] 2-chloro-5-(trifluoromethyl)benzenesulfonate?
[2-(3-methylphenoxy)-3-oxopropyl] 2-chloro-5-(trifluoromethyl)benzenesulfonate has a molecular weight of 422.81 g/mol, XLogP of 4.02, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-methylphenoxy)-3-oxopropyl] 2-chloro-5-(trifluoromethyl)benzenesulfonate is sourced from PubChem (CID 57291517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).