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

C13H8F5NO5S2 — CID 10788101

IUPAC(4-sulfamoylphenyl)methyl 2,3,4,5,6-pentafluorobenzenesulfonate
SMILESNS(=O)(=O)c1ccc(COS(=O)(=O)c2c(F)c(F)c(F)c(F)c2F)cc1
InChIInChI=1S/C13H8F5NO5S2/c14-8-9(15)11(17)13(12(18)10(8)16)26(22,23)24-5-6-1-3-7(4-2-6)25(19,20)21/h1-4H,5H2,(H2,19,20,21)
InChIKeyGODTZJVEBHTHTO-UHFFFAOYSA-N
MW417.33 g/mol
LogP1.93
Rot. Bonds5

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

(4-sulfamoylphenyl)methyl 2,3,4,5,6-pentafluorobenzenesulfonate (PubChem CID 10788101) has the molecular formula C13H8F5NO5S2 and a molecular weight of 417.33 g/mol. Its IUPAC name is (4-sulfamoylphenyl)methyl 2,3,4,5,6-pentafluorobenzenesulfonate.

Molecular Properties

Compound Name(4-sulfamoylphenyl)methyl 2,3,4,5,6-pentafluorobenzenesulfonate
PubChem CID10788101
Molecular FormulaC13H8F5NO5S2
Molecular Weight417.33 g/mol
Exact Mass416.98
IUPAC Name(4-sulfamoylphenyl)methyl 2,3,4,5,6-pentafluorobenzenesulfonate
SMILESNS(=O)(=O)c1ccc(COS(=O)(=O)c2c(F)c(F)c(F)c(F)c2F)cc1
InChIInChI=1S/C13H8F5NO5S2/c14-8-9(15)11(17)13(12(18)10(8)16)26(22,23)24-5-6-1-3-7(4-2-6)25(19,20)21/h1-4H,5H2,(H2,19,20,21)
InChIKeyGODTZJVEBHTHTO-UHFFFAOYSA-N
XLogP1.93
TPSA103.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.33
LogP ≤ 51.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4-sulfamoylphenyl)methyl 2,3,4,5,6-pentafluorobenzenesulfonate?
The IUPAC name of (4-sulfamoylphenyl)methyl 2,3,4,5,6-pentafluorobenzenesulfonate (CID 10788101) is (4-sulfamoylphenyl)methyl 2,3,4,5,6-pentafluorobenzenesulfonate.
What is the SMILES notation for (4-sulfamoylphenyl)methyl 2,3,4,5,6-pentafluorobenzenesulfonate?
The canonical SMILES for (4-sulfamoylphenyl)methyl 2,3,4,5,6-pentafluorobenzenesulfonate is NS(=O)(=O)c1ccc(COS(=O)(=O)c2c(F)c(F)c(F)c(F)c2F)cc1.
What is the InChIKey of (4-sulfamoylphenyl)methyl 2,3,4,5,6-pentafluorobenzenesulfonate?
The InChIKey is GODTZJVEBHTHTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8F5NO5S2/c14-8-9(15)11(17)13(12(18)10(8)16)26(22,23)24-5-6-1-3-7(4-2-6)25(19,20)21/h1-4H,5H2,(H2,19,20,21).
What are the key properties of (4-sulfamoylphenyl)methyl 2,3,4,5,6-pentafluorobenzenesulfonate?
(4-sulfamoylphenyl)methyl 2,3,4,5,6-pentafluorobenzenesulfonate has a molecular weight of 417.33 g/mol, XLogP of 1.93, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-sulfamoylphenyl)methyl 2,3,4,5,6-pentafluorobenzenesulfonate is sourced from PubChem (CID 10788101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).