[3-(3-oxopropoxy)phenyl]methyl 2-chloro-5-(trifluoromethyl)benzenesulfonate

C17H14ClF3O5S — CID 54411334

IUPAC[3-(3-oxopropoxy)phenyl]methyl 2-chloro-5-(trifluoromethyl)benzenesulfonate
SMILESO=CCCOc1cccc(COS(=O)(=O)c2cc(C(F)(F)F)ccc2Cl)c1
InChIInChI=1S/C17H14ClF3O5S/c18-15-6-5-13(17(19,20)21)10-16(15)27(23,24)26-11-12-3-1-4-14(9-12)25-8-2-7-22/h1,3-7,9-10H,2,8,11H2
InChIKeyVUIWWSYKQATFPQ-UHFFFAOYSA-N
MW422.81 g/mol
LogP4.23
Rot. Bonds8

About [3-(3-oxopropoxy)phenyl]methyl 2-chloro-5-(trifluoromethyl)benzenesulfonate

[3-(3-oxopropoxy)phenyl]methyl 2-chloro-5-(trifluoromethyl)benzenesulfonate (PubChem CID 54411334) has the molecular formula C17H14ClF3O5S and a molecular weight of 422.81 g/mol. Its IUPAC name is [3-(3-oxopropoxy)phenyl]methyl 2-chloro-5-(trifluoromethyl)benzenesulfonate.

Molecular Properties

Compound Name[3-(3-oxopropoxy)phenyl]methyl 2-chloro-5-(trifluoromethyl)benzenesulfonate
PubChem CID54411334
Molecular FormulaC17H14ClF3O5S
Molecular Weight422.81 g/mol
Exact Mass422.02
IUPAC Name[3-(3-oxopropoxy)phenyl]methyl 2-chloro-5-(trifluoromethyl)benzenesulfonate
SMILESO=CCCOc1cccc(COS(=O)(=O)c2cc(C(F)(F)F)ccc2Cl)c1
InChIInChI=1S/C17H14ClF3O5S/c18-15-6-5-13(17(19,20)21)10-16(15)27(23,24)26-11-12-3-1-4-14(9-12)25-8-2-7-22/h1,3-7,9-10H,2,8,11H2
InChIKeyVUIWWSYKQATFPQ-UHFFFAOYSA-N
XLogP4.23
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.81
LogP ≤ 54.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [3-(3-oxopropoxy)phenyl]methyl 2-chloro-5-(trifluoromethyl)benzenesulfonate?
The IUPAC name of [3-(3-oxopropoxy)phenyl]methyl 2-chloro-5-(trifluoromethyl)benzenesulfonate (CID 54411334) is [3-(3-oxopropoxy)phenyl]methyl 2-chloro-5-(trifluoromethyl)benzenesulfonate.
What is the SMILES notation for [3-(3-oxopropoxy)phenyl]methyl 2-chloro-5-(trifluoromethyl)benzenesulfonate?
The canonical SMILES for [3-(3-oxopropoxy)phenyl]methyl 2-chloro-5-(trifluoromethyl)benzenesulfonate is O=CCCOc1cccc(COS(=O)(=O)c2cc(C(F)(F)F)ccc2Cl)c1.
What is the InChIKey of [3-(3-oxopropoxy)phenyl]methyl 2-chloro-5-(trifluoromethyl)benzenesulfonate?
The InChIKey is VUIWWSYKQATFPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14ClF3O5S/c18-15-6-5-13(17(19,20)21)10-16(15)27(23,24)26-11-12-3-1-4-14(9-12)25-8-2-7-22/h1,3-7,9-10H,2,8,11H2.
What are the key properties of [3-(3-oxopropoxy)phenyl]methyl 2-chloro-5-(trifluoromethyl)benzenesulfonate?
[3-(3-oxopropoxy)phenyl]methyl 2-chloro-5-(trifluoromethyl)benzenesulfonate has a molecular weight of 422.81 g/mol, XLogP of 4.23, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(3-oxopropoxy)phenyl]methyl 2-chloro-5-(trifluoromethyl)benzenesulfonate is sourced from PubChem (CID 54411334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).