2-(4-sulfamoylphenyl)ethyl 2,3,4,5,6-pentafluorobenzoate

C15H10F5NO4S — CID 10834502

IUPAC2-(4-sulfamoylphenyl)ethyl 2,3,4,5,6-pentafluorobenzoate
SMILESNS(=O)(=O)c1ccc(CCOC(=O)c2c(F)c(F)c(F)c(F)c2F)cc1
InChIInChI=1S/C15H10F5NO4S/c16-10-9(11(17)13(19)14(20)12(10)18)15(22)25-6-5-7-1-3-8(4-2-7)26(21,23)24/h1-4H,5-6H2,(H2,21,23,24)
InChIKeyBLVKMKRIUUIUQO-UHFFFAOYSA-N
MW395.31 g/mol
LogP2.43
Rot. Bonds5

About 2-(4-sulfamoylphenyl)ethyl 2,3,4,5,6-pentafluorobenzoate

2-(4-sulfamoylphenyl)ethyl 2,3,4,5,6-pentafluorobenzoate (PubChem CID 10834502) has the molecular formula C15H10F5NO4S and a molecular weight of 395.31 g/mol. Its IUPAC name is 2-(4-sulfamoylphenyl)ethyl 2,3,4,5,6-pentafluorobenzoate.

Molecular Properties

Compound Name2-(4-sulfamoylphenyl)ethyl 2,3,4,5,6-pentafluorobenzoate
PubChem CID10834502
Molecular FormulaC15H10F5NO4S
Molecular Weight395.31 g/mol
Exact Mass395.03
IUPAC Name2-(4-sulfamoylphenyl)ethyl 2,3,4,5,6-pentafluorobenzoate
SMILESNS(=O)(=O)c1ccc(CCOC(=O)c2c(F)c(F)c(F)c(F)c2F)cc1
InChIInChI=1S/C15H10F5NO4S/c16-10-9(11(17)13(19)14(20)12(10)18)15(22)25-6-5-7-1-3-8(4-2-7)26(21,23)24/h1-4H,5-6H2,(H2,21,23,24)
InChIKeyBLVKMKRIUUIUQO-UHFFFAOYSA-N
XLogP2.43
TPSA86.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.31
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

Benzoic acid, 2-(aminosulfonyl)-, methyl ester
CID 42546
MF-tricyclic
CID 127923
Methyl 4-sulphamoylbenzoate
CID 89847
Benzoic acid, 3-(aminosulfonyl)-, methyl ester
CID 108836
Ethyl 2-(Aminosulfonyl)benzoate
CID 4652880
Skf 7711
CID 26441
Allyl 4-(aminosulfonyl)benzoate
CID 11536043
Ethyl 3-sulfamoylbenzoate
CID 108837
1-Pentenyl-4-(aminosulfonyl)benzoate
CID 11630396
Prop-2-ynyl 4-sulfamoylbenzoate
CID 11974340
Methyl 4'-sulfamoyl[1,1'-biphenyl]-4-carboxylate
CID 122194771
Tert-butyl 4-(4-sulfamoylphenyl)benzoate
CID 122194772

Frequently Asked Questions

What is the IUPAC name of 2-(4-sulfamoylphenyl)ethyl 2,3,4,5,6-pentafluorobenzoate?
The IUPAC name of 2-(4-sulfamoylphenyl)ethyl 2,3,4,5,6-pentafluorobenzoate (CID 10834502) is 2-(4-sulfamoylphenyl)ethyl 2,3,4,5,6-pentafluorobenzoate.
What is the SMILES notation for 2-(4-sulfamoylphenyl)ethyl 2,3,4,5,6-pentafluorobenzoate?
The canonical SMILES for 2-(4-sulfamoylphenyl)ethyl 2,3,4,5,6-pentafluorobenzoate is NS(=O)(=O)c1ccc(CCOC(=O)c2c(F)c(F)c(F)c(F)c2F)cc1.
What is the InChIKey of 2-(4-sulfamoylphenyl)ethyl 2,3,4,5,6-pentafluorobenzoate?
The InChIKey is BLVKMKRIUUIUQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10F5NO4S/c16-10-9(11(17)13(19)14(20)12(10)18)15(22)25-6-5-7-1-3-8(4-2-7)26(21,23)24/h1-4H,5-6H2,(H2,21,23,24).
What are the key properties of 2-(4-sulfamoylphenyl)ethyl 2,3,4,5,6-pentafluorobenzoate?
2-(4-sulfamoylphenyl)ethyl 2,3,4,5,6-pentafluorobenzoate has a molecular weight of 395.31 g/mol, XLogP of 2.43, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-sulfamoylphenyl)ethyl 2,3,4,5,6-pentafluorobenzoate is sourced from PubChem (CID 10834502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).