(4-sulfamoylphenyl)methyl trifluoromethanesulfonate

C8H8F3NO5S2 — CID 10710739

IUPAC(4-sulfamoylphenyl)methyl trifluoromethanesulfonate
SMILESNS(=O)(=O)c1ccc(COS(=O)(=O)C(F)(F)F)cc1
InChIInChI=1S/C8H8F3NO5S2/c9-8(10,11)19(15,16)17-5-6-1-3-7(4-2-6)18(12,13)14/h1-4H,5H2,(H2,12,13,14)
InChIKeyCZLAZDVJBZDDDP-UHFFFAOYSA-N
MW319.28 g/mol
LogP0.70
Rot. Bonds4

About (4-sulfamoylphenyl)methyl trifluoromethanesulfonate

(4-sulfamoylphenyl)methyl trifluoromethanesulfonate (PubChem CID 10710739) has the molecular formula C8H8F3NO5S2 and a molecular weight of 319.28 g/mol. Its IUPAC name is (4-sulfamoylphenyl)methyl trifluoromethanesulfonate.

Molecular Properties

Compound Name(4-sulfamoylphenyl)methyl trifluoromethanesulfonate
PubChem CID10710739
Molecular FormulaC8H8F3NO5S2
Molecular Weight319.28 g/mol
Exact Mass318.98
IUPAC Name(4-sulfamoylphenyl)methyl trifluoromethanesulfonate
SMILESNS(=O)(=O)c1ccc(COS(=O)(=O)C(F)(F)F)cc1
InChIInChI=1S/C8H8F3NO5S2/c9-8(10,11)19(15,16)17-5-6-1-3-7(4-2-6)18(12,13)14/h1-4H,5H2,(H2,12,13,14)
InChIKeyCZLAZDVJBZDDDP-UHFFFAOYSA-N
XLogP0.70
TPSA103.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.28
LogP ≤ 50.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4-sulfamoylphenyl)methyl trifluoromethanesulfonate?
The IUPAC name of (4-sulfamoylphenyl)methyl trifluoromethanesulfonate (CID 10710739) is (4-sulfamoylphenyl)methyl trifluoromethanesulfonate.
What is the SMILES notation for (4-sulfamoylphenyl)methyl trifluoromethanesulfonate?
The canonical SMILES for (4-sulfamoylphenyl)methyl trifluoromethanesulfonate is NS(=O)(=O)c1ccc(COS(=O)(=O)C(F)(F)F)cc1.
What is the InChIKey of (4-sulfamoylphenyl)methyl trifluoromethanesulfonate?
The InChIKey is CZLAZDVJBZDDDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8F3NO5S2/c9-8(10,11)19(15,16)17-5-6-1-3-7(4-2-6)18(12,13)14/h1-4H,5H2,(H2,12,13,14).
What are the key properties of (4-sulfamoylphenyl)methyl trifluoromethanesulfonate?
(4-sulfamoylphenyl)methyl trifluoromethanesulfonate has a molecular weight of 319.28 g/mol, XLogP of 0.70, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-sulfamoylphenyl)methyl trifluoromethanesulfonate is sourced from PubChem (CID 10710739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).