(4-sulfamoylphenyl)methyl 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate

C11H8F9NO5S2 — CID 10528302

IUPAC(4-sulfamoylphenyl)methyl 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
SMILESNS(=O)(=O)c1ccc(COS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc1
InChIInChI=1S/C11H8F9NO5S2/c12-8(13,10(16,17)18)9(14,15)11(19,20)28(24,25)26-5-6-1-3-7(4-2-6)27(21,22)23/h1-4H,5H2,(H2,21,22,23)
InChIKeyIYIHPLFHEGXHSX-UHFFFAOYSA-N
MW469.30 g/mol
LogP2.61
Rot. Bonds7

About (4-sulfamoylphenyl)methyl 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate

(4-sulfamoylphenyl)methyl 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate (PubChem CID 10528302) has the molecular formula C11H8F9NO5S2 and a molecular weight of 469.30 g/mol. Its IUPAC name is (4-sulfamoylphenyl)methyl 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate.

Molecular Properties

Compound Name(4-sulfamoylphenyl)methyl 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
PubChem CID10528302
Molecular FormulaC11H8F9NO5S2
Molecular Weight469.30 g/mol
Exact Mass468.97
IUPAC Name(4-sulfamoylphenyl)methyl 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
SMILESNS(=O)(=O)c1ccc(COS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc1
InChIInChI=1S/C11H8F9NO5S2/c12-8(13,10(16,17)18)9(14,15)11(19,20)28(24,25)26-5-6-1-3-7(4-2-6)27(21,22)23/h1-4H,5H2,(H2,21,22,23)
InChIKeyIYIHPLFHEGXHSX-UHFFFAOYSA-N
XLogP2.61
TPSA103.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.30
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Perfluorinated_chain', '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 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate?
The IUPAC name of (4-sulfamoylphenyl)methyl 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate (CID 10528302) is (4-sulfamoylphenyl)methyl 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate.
What is the SMILES notation for (4-sulfamoylphenyl)methyl 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate?
The canonical SMILES for (4-sulfamoylphenyl)methyl 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate is NS(=O)(=O)c1ccc(COS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc1.
What is the InChIKey of (4-sulfamoylphenyl)methyl 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate?
The InChIKey is IYIHPLFHEGXHSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8F9NO5S2/c12-8(13,10(16,17)18)9(14,15)11(19,20)28(24,25)26-5-6-1-3-7(4-2-6)27(21,22)23/h1-4H,5H2,(H2,21,22,23).
What are the key properties of (4-sulfamoylphenyl)methyl 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate?
(4-sulfamoylphenyl)methyl 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate has a molecular weight of 469.30 g/mol, XLogP of 2.61, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-sulfamoylphenyl)methyl 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate is sourced from PubChem (CID 10528302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).