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

C17H10F17NO4S — CID 10841917

IUPAC2-(4-sulfamoylphenyl)ethyl 2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluorononanoate
SMILESNS(=O)(=O)c1ccc(CCOC(=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/C17H10F17NO4S/c18-10(19,9(36)39-6-5-7-1-3-8(4-2-7)40(35,37)38)11(20,21)12(22,23)13(24,25)14(26,27)15(28,29)16(30,31)17(32,33)34/h1-4H,5-6H2,(H2,35,37,38)
InChIKeyMTZMWJBQGHZLAD-UHFFFAOYSA-N
MW647.30 g/mol
LogP5.43
Rot. Bonds11

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

2-(4-sulfamoylphenyl)ethyl 2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluorononanoate (PubChem CID 10841917) has the molecular formula C17H10F17NO4S and a molecular weight of 647.30 g/mol. Its IUPAC name is 2-(4-sulfamoylphenyl)ethyl 2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluorononanoate.

Molecular Properties

Compound Name2-(4-sulfamoylphenyl)ethyl 2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluorononanoate
PubChem CID10841917
Molecular FormulaC17H10F17NO4S
Molecular Weight647.30 g/mol
Exact Mass647.01
IUPAC Name2-(4-sulfamoylphenyl)ethyl 2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluorononanoate
SMILESNS(=O)(=O)c1ccc(CCOC(=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/C17H10F17NO4S/c18-10(19,9(36)39-6-5-7-1-3-8(4-2-7)40(35,37)38)11(20,21)12(22,23)13(24,25)14(26,27)15(28,29)16(30,31)17(32,33)34/h1-4H,5-6H2,(H2,35,37,38)
InChIKeyMTZMWJBQGHZLAD-UHFFFAOYSA-N
XLogP5.43
TPSA86.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500647.30
LogP ≤ 55.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-(4-Sulfamoylphenyl)propanoic acid
CID 3161908
Ethyl 3-[4-(aminosulfonyl)phenyl]propanoate
CID 16122582
1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-Heptadecafluoro-octane-1-sulfonic acid 2-(4-sulfamoyl-phenyl)-ethyl ester
CID 10676062
4-[4-(4-Fluorophenyl)-5-oxo-2,5-dihydrofuran-3-yl]benzene-1-sulfonamide
CID 15524017
2-(4-Sulfamoylphenyl)acetic acid
CID 6483854
1,1,2,2,3,3,4,4,4-Nonafluoro-butane-1-sulfonic acid 2-(4-sulfamoyl-phenyl)-ethyl ester
CID 10648512
Trifluoro-methanesulfonic acid 2-(4-sulfamoyl-phenyl)-ethyl ester
CID 10759040
2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-Heptadecafluoro-nonanoic acid 4-sulfamoyl-benzyl ester
CID 10817828
2-Propyl-pentanoic acid 2-(4-sulfamoyl-phenyl)-ethyl ester
CID 11782389
3-(4-Sulfamoylphenyl)propyl acetate
CID 15707357
3-(4-Sulfamoylphenyl)propanoate
CID 7210839
Methyl 2-[4-(chlorosulfonyl)phenyl]acetate
CID 23388822

Frequently Asked Questions

What is the IUPAC name of 2-(4-sulfamoylphenyl)ethyl 2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluorononanoate?
The IUPAC name of 2-(4-sulfamoylphenyl)ethyl 2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluorononanoate (CID 10841917) is 2-(4-sulfamoylphenyl)ethyl 2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluorononanoate.
What is the SMILES notation for 2-(4-sulfamoylphenyl)ethyl 2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluorononanoate?
The canonical SMILES for 2-(4-sulfamoylphenyl)ethyl 2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluorononanoate is NS(=O)(=O)c1ccc(CCOC(=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 2-(4-sulfamoylphenyl)ethyl 2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluorononanoate?
The InChIKey is MTZMWJBQGHZLAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H10F17NO4S/c18-10(19,9(36)39-6-5-7-1-3-8(4-2-7)40(35,37)38)11(20,21)12(22,23)13(24,25)14(26,27)15(28,29)16(30,31)17(32,33)34/h1-4H,5-6H2,(H2,35,37,38).
What are the key properties of 2-(4-sulfamoylphenyl)ethyl 2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluorononanoate?
2-(4-sulfamoylphenyl)ethyl 2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluorononanoate has a molecular weight of 647.30 g/mol, XLogP of 5.43, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-sulfamoylphenyl)ethyl 2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluorononanoate is sourced from PubChem (CID 10841917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).