3-(4-fluorophenoxy)propyl 2-chloro-5-(dimethylsulfamoyl)benzoate

C18H19ClFNO5S — CID 7559098

IUPAC3-(4-fluorophenoxy)propyl 2-chloro-5-(dimethylsulfamoyl)benzoate
SMILESCN(C)S(=O)(=O)c1ccc(Cl)c(C(=O)OCCCOc2ccc(F)cc2)c1
InChIInChI=1S/C18H19ClFNO5S/c1-21(2)27(23,24)15-8-9-17(19)16(12-15)18(22)26-11-3-10-25-14-6-4-13(20)5-7-14/h4-9,12H,3,10-11H2,1-2H3
InChIKeySLKSXVHOWXVPFO-UHFFFAOYSA-N
MW415.87 g/mol
LogP3.36
Rot. Bonds8

About 3-(4-fluorophenoxy)propyl 2-chloro-5-(dimethylsulfamoyl)benzoate

3-(4-fluorophenoxy)propyl 2-chloro-5-(dimethylsulfamoyl)benzoate (PubChem CID 7559098) has the molecular formula C18H19ClFNO5S and a molecular weight of 415.87 g/mol. Its IUPAC name is 3-(4-fluorophenoxy)propyl 2-chloro-5-(dimethylsulfamoyl)benzoate.

Molecular Properties

Compound Name3-(4-fluorophenoxy)propyl 2-chloro-5-(dimethylsulfamoyl)benzoate
PubChem CID7559098
Molecular FormulaC18H19ClFNO5S
Molecular Weight415.87 g/mol
Exact Mass415.07
IUPAC Name3-(4-fluorophenoxy)propyl 2-chloro-5-(dimethylsulfamoyl)benzoate
SMILESCN(C)S(=O)(=O)c1ccc(Cl)c(C(=O)OCCCOc2ccc(F)cc2)c1
InChIInChI=1S/C18H19ClFNO5S/c1-21(2)27(23,24)15-8-9-17(19)16(12-15)18(22)26-11-3-10-25-14-6-4-13(20)5-7-14/h4-9,12H,3,10-11H2,1-2H3
InChIKeySLKSXVHOWXVPFO-UHFFFAOYSA-N
XLogP3.36
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.87
LogP ≤ 53.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(4-fluorophenoxy)propyl 2-chloro-5-(dimethylsulfamoyl)benzoate?
The IUPAC name of 3-(4-fluorophenoxy)propyl 2-chloro-5-(dimethylsulfamoyl)benzoate (CID 7559098) is 3-(4-fluorophenoxy)propyl 2-chloro-5-(dimethylsulfamoyl)benzoate.
What is the SMILES notation for 3-(4-fluorophenoxy)propyl 2-chloro-5-(dimethylsulfamoyl)benzoate?
The canonical SMILES for 3-(4-fluorophenoxy)propyl 2-chloro-5-(dimethylsulfamoyl)benzoate is CN(C)S(=O)(=O)c1ccc(Cl)c(C(=O)OCCCOc2ccc(F)cc2)c1.
What is the InChIKey of 3-(4-fluorophenoxy)propyl 2-chloro-5-(dimethylsulfamoyl)benzoate?
The InChIKey is SLKSXVHOWXVPFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19ClFNO5S/c1-21(2)27(23,24)15-8-9-17(19)16(12-15)18(22)26-11-3-10-25-14-6-4-13(20)5-7-14/h4-9,12H,3,10-11H2,1-2H3.
What are the key properties of 3-(4-fluorophenoxy)propyl 2-chloro-5-(dimethylsulfamoyl)benzoate?
3-(4-fluorophenoxy)propyl 2-chloro-5-(dimethylsulfamoyl)benzoate has a molecular weight of 415.87 g/mol, XLogP of 3.36, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-fluorophenoxy)propyl 2-chloro-5-(dimethylsulfamoyl)benzoate is sourced from PubChem (CID 7559098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).