2-(4-sulfamoylphenoxy)ethyl 2-chloro-4,5-difluorobenzoate

C15H12ClF2NO5S — CID 9229725

IUPAC2-(4-sulfamoylphenoxy)ethyl 2-chloro-4,5-difluorobenzoate
SMILESNS(=O)(=O)c1ccc(OCCOC(=O)c2cc(F)c(F)cc2Cl)cc1
InChIInChI=1S/C15H12ClF2NO5S/c16-12-8-14(18)13(17)7-11(12)15(20)24-6-5-23-9-1-3-10(4-2-9)25(19,21)22/h1-4,7-8H,5-6H2,(H2,19,21,22)
InChIKeyRGVOHQNRKQFXDN-UHFFFAOYSA-N
MW391.78 g/mol
LogP2.50
Rot. Bonds6

About 2-(4-sulfamoylphenoxy)ethyl 2-chloro-4,5-difluorobenzoate

2-(4-sulfamoylphenoxy)ethyl 2-chloro-4,5-difluorobenzoate (PubChem CID 9229725) has the molecular formula C15H12ClF2NO5S and a molecular weight of 391.78 g/mol. Its IUPAC name is 2-(4-sulfamoylphenoxy)ethyl 2-chloro-4,5-difluorobenzoate.

Molecular Properties

Compound Name2-(4-sulfamoylphenoxy)ethyl 2-chloro-4,5-difluorobenzoate
PubChem CID9229725
Molecular FormulaC15H12ClF2NO5S
Molecular Weight391.78 g/mol
Exact Mass391.01
IUPAC Name2-(4-sulfamoylphenoxy)ethyl 2-chloro-4,5-difluorobenzoate
SMILESNS(=O)(=O)c1ccc(OCCOC(=O)c2cc(F)c(F)cc2Cl)cc1
InChIInChI=1S/C15H12ClF2NO5S/c16-12-8-14(18)13(17)7-11(12)15(20)24-6-5-23-9-1-3-10(4-2-9)25(19,21)22/h1-4,7-8H,5-6H2,(H2,19,21,22)
InChIKeyRGVOHQNRKQFXDN-UHFFFAOYSA-N
XLogP2.50
TPSA95.69 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.78
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

2-[4-(dimethylsulfamoyl)phenoxy]ethyl 2,5-dichlorobenzoate
CID 39412489
2-(4-sulfamoylphenoxy)ethyl 1-(4-fluorophenyl)-2,5-dimethylpyrrole-3-carboxylate
CID 46829137
2-(4-sulfamoylphenoxy)ethyl 2-methoxy-4-methylsulfanylbenzoate
CID 9200762
2-(4-ethoxyphenoxy)ethyl 2-chloro-5-(dimethylsulfamoyl)benzoate
CID 2648928
2-(4-sulfamoylphenoxy)ethyl 4-iodobenzoate
CID 34125400
2-(4-sulfamoylphenoxy)ethyl 3-(4-chlorophenyl)sulfanylpropanoate
CID 8578378
3-(4-fluorophenoxy)propyl 2-chloro-5-(methylsulfamoyl)benzoate
CID 43056408
2-(4-methylphenoxy)ethyl 2-chloro-5-morpholin-4-ylsulfonylbenzoate
CID 2495575
2-(4-chlorophenoxy)ethyl 2-chloro-4-nitrobenzoate
CID 2616434
2-(4-sulfamoylphenoxy)ethyl (2R)-2-(4-chlorophenyl)-3-methylbutanoate
CID 40741883
2-(2-fluorophenoxy)ethyl 2-chloro-5-methylsulfonylbenzoate
CID 7725840
2-(4-methoxyphenoxy)ethyl 5-(dimethylsulfamoyl)-2-fluorobenzoate
CID 7976122

Frequently Asked Questions

What is the IUPAC name of 2-(4-sulfamoylphenoxy)ethyl 2-chloro-4,5-difluorobenzoate?
The IUPAC name of 2-(4-sulfamoylphenoxy)ethyl 2-chloro-4,5-difluorobenzoate (CID 9229725) is 2-(4-sulfamoylphenoxy)ethyl 2-chloro-4,5-difluorobenzoate.
What is the SMILES notation for 2-(4-sulfamoylphenoxy)ethyl 2-chloro-4,5-difluorobenzoate?
The canonical SMILES for 2-(4-sulfamoylphenoxy)ethyl 2-chloro-4,5-difluorobenzoate is NS(=O)(=O)c1ccc(OCCOC(=O)c2cc(F)c(F)cc2Cl)cc1.
What is the InChIKey of 2-(4-sulfamoylphenoxy)ethyl 2-chloro-4,5-difluorobenzoate?
The InChIKey is RGVOHQNRKQFXDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12ClF2NO5S/c16-12-8-14(18)13(17)7-11(12)15(20)24-6-5-23-9-1-3-10(4-2-9)25(19,21)22/h1-4,7-8H,5-6H2,(H2,19,21,22).
What are the key properties of 2-(4-sulfamoylphenoxy)ethyl 2-chloro-4,5-difluorobenzoate?
2-(4-sulfamoylphenoxy)ethyl 2-chloro-4,5-difluorobenzoate has a molecular weight of 391.78 g/mol, XLogP of 2.50, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-sulfamoylphenoxy)ethyl 2-chloro-4,5-difluorobenzoate is sourced from PubChem (CID 9229725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).