(4-sulfamoylphenyl)methyl 2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluorononanoate

C16H8F17NO4S — CID 10817828

IUPAC(4-sulfamoylphenyl)methyl 2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluorononanoate
SMILESNS(=O)(=O)c1ccc(COC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc1
InChIInChI=1S/C16H8F17NO4S/c17-9(18,8(35)38-5-6-1-3-7(4-2-6)39(34,36)37)10(19,20)11(21,22)12(23,24)13(25,26)14(27,28)15(29,30)16(31,32)33/h1-4H,5H2,(H2,34,36,37)
InChIKeyFGDACTBUXYCUEM-UHFFFAOYSA-N
MW633.28 g/mol
LogP5.39
Rot. Bonds10

About (4-sulfamoylphenyl)methyl 2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluorononanoate

(4-sulfamoylphenyl)methyl 2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluorononanoate (PubChem CID 10817828) has the molecular formula C16H8F17NO4S and a molecular weight of 633.28 g/mol. Its IUPAC name is (4-sulfamoylphenyl)methyl 2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluorononanoate.

Molecular Properties

Compound Name(4-sulfamoylphenyl)methyl 2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluorononanoate
PubChem CID10817828
Molecular FormulaC16H8F17NO4S
Molecular Weight633.28 g/mol
Exact Mass632.99
IUPAC Name(4-sulfamoylphenyl)methyl 2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluorononanoate
SMILESNS(=O)(=O)c1ccc(COC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc1
InChIInChI=1S/C16H8F17NO4S/c17-9(18,8(35)38-5-6-1-3-7(4-2-6)39(34,36)37)10(19,20)11(21,22)12(23,24)13(25,26)14(27,28)15(29,30)16(31,32)33/h1-4H,5H2,(H2,34,36,37)
InChIKeyFGDACTBUXYCUEM-UHFFFAOYSA-N
XLogP5.39
TPSA86.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500633.28
LogP ≤ 55.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4-sulfamoylphenyl)methyl 2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluorononanoate?
The IUPAC name of (4-sulfamoylphenyl)methyl 2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluorononanoate (CID 10817828) is (4-sulfamoylphenyl)methyl 2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluorononanoate.
What is the SMILES notation for (4-sulfamoylphenyl)methyl 2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluorononanoate?
The canonical SMILES for (4-sulfamoylphenyl)methyl 2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluorononanoate is NS(=O)(=O)c1ccc(COC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc1.
What is the InChIKey of (4-sulfamoylphenyl)methyl 2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluorononanoate?
The InChIKey is FGDACTBUXYCUEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H8F17NO4S/c17-9(18,8(35)38-5-6-1-3-7(4-2-6)39(34,36)37)10(19,20)11(21,22)12(23,24)13(25,26)14(27,28)15(29,30)16(31,32)33/h1-4H,5H2,(H2,34,36,37).
What are the key properties of (4-sulfamoylphenyl)methyl 2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluorononanoate?
(4-sulfamoylphenyl)methyl 2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluorononanoate has a molecular weight of 633.28 g/mol, XLogP of 5.39, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-sulfamoylphenyl)methyl 2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluorononanoate is sourced from PubChem (CID 10817828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).