4-[2-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfonylamino)ethyl]benzenesulfonamide

C16H11F17N2O4S2 — CID 10723227

IUPAC4-[2-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfonylamino)ethyl]benzenesulfonamide
SMILESNS(=O)(=O)c1ccc(CCNS(=O)(=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/C16H11F17N2O4S2/c17-9(18,11(21,22)13(25,26)15(29,30)31)10(19,20)12(23,24)14(27,28)16(32,33)41(38,39)35-6-5-7-1-3-8(4-2-7)40(34,36)37/h1-4,35H,5-6H2,(H2,34,36,37)
InChIKeyHYUFJNMGKWPGDH-UHFFFAOYSA-N
MW682.37 g/mol
LogP4.76
Rot. Bonds12

About 4-[2-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfonylamino)ethyl]benzenesulfonamide

4-[2-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfonylamino)ethyl]benzenesulfonamide (PubChem CID 10723227) has the molecular formula C16H11F17N2O4S2 and a molecular weight of 682.37 g/mol. Its IUPAC name is 4-[2-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfonylamino)ethyl]benzenesulfonamide.

Molecular Properties

Compound Name4-[2-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfonylamino)ethyl]benzenesulfonamide
PubChem CID10723227
Molecular FormulaC16H11F17N2O4S2
Molecular Weight682.37 g/mol
Exact Mass681.99
IUPAC Name4-[2-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfonylamino)ethyl]benzenesulfonamide
SMILESNS(=O)(=O)c1ccc(CCNS(=O)(=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/C16H11F17N2O4S2/c17-9(18,11(21,22)13(25,26)15(29,30)31)10(19,20)12(23,24)14(27,28)16(32,33)41(38,39)35-6-5-7-1-3-8(4-2-7)40(34,36)37/h1-4,35H,5-6H2,(H2,34,36,37)
InChIKeyHYUFJNMGKWPGDH-UHFFFAOYSA-N
XLogP4.76
TPSA106.33 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500682.37
LogP ≤ 54.76
H-Bond Donors ≤ 52
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-[2-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfonylamino)ethyl]benzenesulfonamide?
The IUPAC name of 4-[2-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfonylamino)ethyl]benzenesulfonamide (CID 10723227) is 4-[2-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfonylamino)ethyl]benzenesulfonamide.
What is the SMILES notation for 4-[2-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfonylamino)ethyl]benzenesulfonamide?
The canonical SMILES for 4-[2-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfonylamino)ethyl]benzenesulfonamide is NS(=O)(=O)c1ccc(CCNS(=O)(=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-[2-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfonylamino)ethyl]benzenesulfonamide?
The InChIKey is HYUFJNMGKWPGDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11F17N2O4S2/c17-9(18,11(21,22)13(25,26)15(29,30)31)10(19,20)12(23,24)14(27,28)16(32,33)41(38,39)35-6-5-7-1-3-8(4-2-7)40(34,36)37/h1-4,35H,5-6H2,(H2,34,36,37).
What are the key properties of 4-[2-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfonylamino)ethyl]benzenesulfonamide?
4-[2-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfonylamino)ethyl]benzenesulfonamide has a molecular weight of 682.37 g/mol, XLogP of 4.76, 12 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfonylamino)ethyl]benzenesulfonamide is sourced from PubChem (CID 10723227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).