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

C14H10F5NO5S2 — CID 10526660

IUPAC2-(4-sulfamoylphenyl)ethyl 2,3,4,5,6-pentafluorobenzenesulfonate
SMILESNS(=O)(=O)c1ccc(CCOS(=O)(=O)c2c(F)c(F)c(F)c(F)c2F)cc1
InChIInChI=1S/C14H10F5NO5S2/c15-9-10(16)12(18)14(13(19)11(9)17)27(23,24)25-6-5-7-1-3-8(4-2-7)26(20,21)22/h1-4H,5-6H2,(H2,20,21,22)
InChIKeyRZLFMOOOAAINQX-UHFFFAOYSA-N
MW431.36 g/mol
LogP1.98
Rot. Bonds6

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

2-(4-sulfamoylphenyl)ethyl 2,3,4,5,6-pentafluorobenzenesulfonate (PubChem CID 10526660) has the molecular formula C14H10F5NO5S2 and a molecular weight of 431.36 g/mol. Its IUPAC name is 2-(4-sulfamoylphenyl)ethyl 2,3,4,5,6-pentafluorobenzenesulfonate.

Molecular Properties

Compound Name2-(4-sulfamoylphenyl)ethyl 2,3,4,5,6-pentafluorobenzenesulfonate
PubChem CID10526660
Molecular FormulaC14H10F5NO5S2
Molecular Weight431.36 g/mol
Exact Mass430.99
IUPAC Name2-(4-sulfamoylphenyl)ethyl 2,3,4,5,6-pentafluorobenzenesulfonate
SMILESNS(=O)(=O)c1ccc(CCOS(=O)(=O)c2c(F)c(F)c(F)c(F)c2F)cc1
InChIInChI=1S/C14H10F5NO5S2/c15-9-10(16)12(18)14(13(19)11(9)17)27(23,24)25-6-5-7-1-3-8(4-2-7)26(20,21)22/h1-4H,5-6H2,(H2,20,21,22)
InChIKeyRZLFMOOOAAINQX-UHFFFAOYSA-N
XLogP1.98
TPSA103.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.36
LogP ≤ 51.98
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 2-(4-sulfamoylphenyl)ethyl 2,3,4,5,6-pentafluorobenzenesulfonate?
The IUPAC name of 2-(4-sulfamoylphenyl)ethyl 2,3,4,5,6-pentafluorobenzenesulfonate (CID 10526660) is 2-(4-sulfamoylphenyl)ethyl 2,3,4,5,6-pentafluorobenzenesulfonate.
What is the SMILES notation for 2-(4-sulfamoylphenyl)ethyl 2,3,4,5,6-pentafluorobenzenesulfonate?
The canonical SMILES for 2-(4-sulfamoylphenyl)ethyl 2,3,4,5,6-pentafluorobenzenesulfonate is NS(=O)(=O)c1ccc(CCOS(=O)(=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-pentafluorobenzenesulfonate?
The InChIKey is RZLFMOOOAAINQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10F5NO5S2/c15-9-10(16)12(18)14(13(19)11(9)17)27(23,24)25-6-5-7-1-3-8(4-2-7)26(20,21)22/h1-4H,5-6H2,(H2,20,21,22).
What are the key properties of 2-(4-sulfamoylphenyl)ethyl 2,3,4,5,6-pentafluorobenzenesulfonate?
2-(4-sulfamoylphenyl)ethyl 2,3,4,5,6-pentafluorobenzenesulfonate has a molecular weight of 431.36 g/mol, XLogP of 1.98, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-sulfamoylphenyl)ethyl 2,3,4,5,6-pentafluorobenzenesulfonate is sourced from PubChem (CID 10526660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).