(2-chloro-4-fluorophenyl) 3-(dimethylsulfamoyl)benzoate

C15H13ClFNO4S — CID 2377080

IUPAC(2-chloro-4-fluorophenyl) 3-(dimethylsulfamoyl)benzoate
SMILESCN(C)S(=O)(=O)c1cccc(C(=O)Oc2ccc(F)cc2Cl)c1
InChIInChI=1S/C15H13ClFNO4S/c1-18(2)23(20,21)12-5-3-4-10(8-12)15(19)22-14-7-6-11(17)9-13(14)16/h3-9H,1-2H3
InChIKeyIDDYWRUNYXEQQC-UHFFFAOYSA-N
MW357.79 g/mol
LogP2.95
Rot. Bonds4

About (2-chloro-4-fluorophenyl) 3-(dimethylsulfamoyl)benzoate

(2-chloro-4-fluorophenyl) 3-(dimethylsulfamoyl)benzoate (PubChem CID 2377080) has the molecular formula C15H13ClFNO4S and a molecular weight of 357.79 g/mol. Its IUPAC name is (2-chloro-4-fluorophenyl) 3-(dimethylsulfamoyl)benzoate.

Molecular Properties

Compound Name(2-chloro-4-fluorophenyl) 3-(dimethylsulfamoyl)benzoate
PubChem CID2377080
Molecular FormulaC15H13ClFNO4S
Molecular Weight357.79 g/mol
Exact Mass357.02
IUPAC Name(2-chloro-4-fluorophenyl) 3-(dimethylsulfamoyl)benzoate
SMILESCN(C)S(=O)(=O)c1cccc(C(=O)Oc2ccc(F)cc2Cl)c1
InChIInChI=1S/C15H13ClFNO4S/c1-18(2)23(20,21)12-5-3-4-10(8-12)15(19)22-14-7-6-11(17)9-13(14)16/h3-9H,1-2H3
InChIKeyIDDYWRUNYXEQQC-UHFFFAOYSA-N
XLogP2.95
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.79
LogP ≤ 52.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2-chloro-4-fluorophenyl) 3-(dimethylsulfamoyl)benzoate?
The IUPAC name of (2-chloro-4-fluorophenyl) 3-(dimethylsulfamoyl)benzoate (CID 2377080) is (2-chloro-4-fluorophenyl) 3-(dimethylsulfamoyl)benzoate.
What is the SMILES notation for (2-chloro-4-fluorophenyl) 3-(dimethylsulfamoyl)benzoate?
The canonical SMILES for (2-chloro-4-fluorophenyl) 3-(dimethylsulfamoyl)benzoate is CN(C)S(=O)(=O)c1cccc(C(=O)Oc2ccc(F)cc2Cl)c1.
What is the InChIKey of (2-chloro-4-fluorophenyl) 3-(dimethylsulfamoyl)benzoate?
The InChIKey is IDDYWRUNYXEQQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13ClFNO4S/c1-18(2)23(20,21)12-5-3-4-10(8-12)15(19)22-14-7-6-11(17)9-13(14)16/h3-9H,1-2H3.
What are the key properties of (2-chloro-4-fluorophenyl) 3-(dimethylsulfamoyl)benzoate?
(2-chloro-4-fluorophenyl) 3-(dimethylsulfamoyl)benzoate has a molecular weight of 357.79 g/mol, XLogP of 2.95, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-chloro-4-fluorophenyl) 3-(dimethylsulfamoyl)benzoate is sourced from PubChem (CID 2377080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).