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

C14H8F5NO4S — CID 11794202

IUPAC(4-sulfamoylphenyl)methyl 2,3,4,5,6-pentafluorobenzoate
SMILESNS(=O)(=O)c1ccc(COC(=O)c2c(F)c(F)c(F)c(F)c2F)cc1
InChIInChI=1S/C14H8F5NO4S/c15-9-8(10(16)12(18)13(19)11(9)17)14(21)24-5-6-1-3-7(4-2-6)25(20,22)23/h1-4H,5H2,(H2,20,22,23)
InChIKeyURYKSFRFXLOXNW-UHFFFAOYSA-N
MW381.28 g/mol
LogP2.39
Rot. Bonds4

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

(4-sulfamoylphenyl)methyl 2,3,4,5,6-pentafluorobenzoate (PubChem CID 11794202) has the molecular formula C14H8F5NO4S and a molecular weight of 381.28 g/mol. Its IUPAC name is (4-sulfamoylphenyl)methyl 2,3,4,5,6-pentafluorobenzoate.

Molecular Properties

Compound Name(4-sulfamoylphenyl)methyl 2,3,4,5,6-pentafluorobenzoate
PubChem CID11794202
Molecular FormulaC14H8F5NO4S
Molecular Weight381.28 g/mol
Exact Mass381.01
IUPAC Name(4-sulfamoylphenyl)methyl 2,3,4,5,6-pentafluorobenzoate
SMILESNS(=O)(=O)c1ccc(COC(=O)c2c(F)c(F)c(F)c(F)c2F)cc1
InChIInChI=1S/C14H8F5NO4S/c15-9-8(10(16)12(18)13(19)11(9)17)14(21)24-5-6-1-3-7(4-2-6)25(20,22)23/h1-4H,5H2,(H2,20,22,23)
InChIKeyURYKSFRFXLOXNW-UHFFFAOYSA-N
XLogP2.39
TPSA86.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.28
LogP ≤ 52.39
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

(4-sulfamoylphenyl)methyl pyridine-4-carboxylate
CID 4114283
benzyl 4-bromo-2,3,5,6-tetrafluorobenzoate
CID 172646645
4-[(4-fluorophenyl)methoxy]benzenesulfonamide
CID 43342474
1-(2,3,4,5,6-pentafluorophenyl)-3-[(4-sulfamoylphenyl)methyl]urea
CID 11269442
(2,6-dichlorophenyl)methyl 2,3,4,5,6-pentafluorobenzoate
CID 91743056
(4-sulfamoylphenyl)methyl 2-(2-nitrooxyethylsulfanyl)acetate
CID 25128966
2,3,4-trifluoro-N-[3-(4-sulfamoylphenyl)propyl]benzamide
CID 110293770
2,3,4-trifluoro-N-[(4-sulfamoylphenyl)methyl]benzamide
CID 17248737
4-(3-methyl-2-oxobut-3-enyl)benzenesulfonamide
CID 58422539
(4-carbamoylphenyl)methyl 2-methoxy-5-sulfamoylbenzoate
CID 26961268
2-(2,3,4,5,6-pentafluorobenzoyl)oxyethanesulfonic acid
CID 129061781
[2-oxo-2-(4-sulfamoylanilino)ethyl] 2,6-difluorobenzoate
CID 2515189

Frequently Asked Questions

What is the IUPAC name of (4-sulfamoylphenyl)methyl 2,3,4,5,6-pentafluorobenzoate?
The IUPAC name of (4-sulfamoylphenyl)methyl 2,3,4,5,6-pentafluorobenzoate (CID 11794202) is (4-sulfamoylphenyl)methyl 2,3,4,5,6-pentafluorobenzoate.
What is the SMILES notation for (4-sulfamoylphenyl)methyl 2,3,4,5,6-pentafluorobenzoate?
The canonical SMILES for (4-sulfamoylphenyl)methyl 2,3,4,5,6-pentafluorobenzoate is NS(=O)(=O)c1ccc(COC(=O)c2c(F)c(F)c(F)c(F)c2F)cc1.
What is the InChIKey of (4-sulfamoylphenyl)methyl 2,3,4,5,6-pentafluorobenzoate?
The InChIKey is URYKSFRFXLOXNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H8F5NO4S/c15-9-8(10(16)12(18)13(19)11(9)17)14(21)24-5-6-1-3-7(4-2-6)25(20,22)23/h1-4H,5H2,(H2,20,22,23).
What are the key properties of (4-sulfamoylphenyl)methyl 2,3,4,5,6-pentafluorobenzoate?
(4-sulfamoylphenyl)methyl 2,3,4,5,6-pentafluorobenzoate has a molecular weight of 381.28 g/mol, XLogP of 2.39, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-sulfamoylphenyl)methyl 2,3,4,5,6-pentafluorobenzoate is sourced from PubChem (CID 11794202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).