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

C17H14ClF3O5S — CID 57284155

IUPAC[3-methyl-5-(3-oxopropoxy)phenyl] 2-chloro-5-(trifluoromethyl)benzenesulfonate
SMILESCc1cc(OCCC=O)cc(OS(=O)(=O)c2cc(C(F)(F)F)ccc2Cl)c1
InChIInChI=1S/C17H14ClF3O5S/c1-11-7-13(25-6-2-5-22)10-14(8-11)26-27(23,24)16-9-12(17(19,20)21)3-4-15(16)18/h3-5,7-10H,2,6H2,1H3
InChIKeyACLFBRPPRFUPIK-UHFFFAOYSA-N
MW422.81 g/mol
LogP4.40
Rot. Bonds7

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

[3-methyl-5-(3-oxopropoxy)phenyl] 2-chloro-5-(trifluoromethyl)benzenesulfonate (PubChem CID 57284155) has the molecular formula C17H14ClF3O5S and a molecular weight of 422.81 g/mol. Its IUPAC name is [3-methyl-5-(3-oxopropoxy)phenyl] 2-chloro-5-(trifluoromethyl)benzenesulfonate.

Molecular Properties

Compound Name[3-methyl-5-(3-oxopropoxy)phenyl] 2-chloro-5-(trifluoromethyl)benzenesulfonate
PubChem CID57284155
Molecular FormulaC17H14ClF3O5S
Molecular Weight422.81 g/mol
Exact Mass422.02
IUPAC Name[3-methyl-5-(3-oxopropoxy)phenyl] 2-chloro-5-(trifluoromethyl)benzenesulfonate
SMILESCc1cc(OCCC=O)cc(OS(=O)(=O)c2cc(C(F)(F)F)ccc2Cl)c1
InChIInChI=1S/C17H14ClF3O5S/c1-11-7-13(25-6-2-5-22)10-14(8-11)26-27(23,24)16-9-12(17(19,20)21)3-4-15(16)18/h3-5,7-10H,2,6H2,1H3
InChIKeyACLFBRPPRFUPIK-UHFFFAOYSA-N
XLogP4.40
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 ≤ 54.40
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-methyl-5-(3-oxopropoxy)phenyl] 2-chloro-5-(trifluoromethyl)benzenesulfonate?
The IUPAC name of [3-methyl-5-(3-oxopropoxy)phenyl] 2-chloro-5-(trifluoromethyl)benzenesulfonate (CID 57284155) is [3-methyl-5-(3-oxopropoxy)phenyl] 2-chloro-5-(trifluoromethyl)benzenesulfonate.
What is the SMILES notation for [3-methyl-5-(3-oxopropoxy)phenyl] 2-chloro-5-(trifluoromethyl)benzenesulfonate?
The canonical SMILES for [3-methyl-5-(3-oxopropoxy)phenyl] 2-chloro-5-(trifluoromethyl)benzenesulfonate is Cc1cc(OCCC=O)cc(OS(=O)(=O)c2cc(C(F)(F)F)ccc2Cl)c1.
What is the InChIKey of [3-methyl-5-(3-oxopropoxy)phenyl] 2-chloro-5-(trifluoromethyl)benzenesulfonate?
The InChIKey is ACLFBRPPRFUPIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14ClF3O5S/c1-11-7-13(25-6-2-5-22)10-14(8-11)26-27(23,24)16-9-12(17(19,20)21)3-4-15(16)18/h3-5,7-10H,2,6H2,1H3.
What are the key properties of [3-methyl-5-(3-oxopropoxy)phenyl] 2-chloro-5-(trifluoromethyl)benzenesulfonate?
[3-methyl-5-(3-oxopropoxy)phenyl] 2-chloro-5-(trifluoromethyl)benzenesulfonate has a molecular weight of 422.81 g/mol, XLogP of 4.40, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-methyl-5-(3-oxopropoxy)phenyl] 2-chloro-5-(trifluoromethyl)benzenesulfonate is sourced from PubChem (CID 57284155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).