4-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfonylamino)-3-iodobenzenesulfonamide

C14H6F17IN2O4S2 — CID 10629041

IUPAC4-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfonylamino)-3-iodobenzenesulfonamide
SMILESNS(=O)(=O)c1ccc(NS(=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)c(I)c1
InChIInChI=1S/C14H6F17IN2O4S2/c15-7(16,9(19,20)11(23,24)13(27,28)29)8(17,18)10(21,22)12(25,26)14(30,31)40(37,38)34-6-2-1-4(3-5(6)32)39(33,35)36/h1-3,34H,(H2,33,35,36)
InChIKeyUPXQBZCOLKIMKT-UHFFFAOYSA-N
MW780.22 g/mol
LogP5.65
Rot. Bonds10

About 4-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfonylamino)-3-iodobenzenesulfonamide

4-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfonylamino)-3-iodobenzenesulfonamide (PubChem CID 10629041) has the molecular formula C14H6F17IN2O4S2 and a molecular weight of 780.22 g/mol. Its IUPAC name is 4-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfonylamino)-3-iodobenzenesulfonamide.

Molecular Properties

Compound Name4-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfonylamino)-3-iodobenzenesulfonamide
PubChem CID10629041
Molecular FormulaC14H6F17IN2O4S2
Molecular Weight780.22 g/mol
Exact Mass779.85
IUPAC Name4-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfonylamino)-3-iodobenzenesulfonamide
SMILESNS(=O)(=O)c1ccc(NS(=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)c(I)c1
InChIInChI=1S/C14H6F17IN2O4S2/c15-7(16,9(19,20)11(23,24)13(27,28)29)8(17,18)10(21,22)12(25,26)14(30,31)40(37,38)34-6-2-1-4(3-5(6)32)39(33,35)36/h1-3,34H,(H2,33,35,36)
InChIKeyUPXQBZCOLKIMKT-UHFFFAOYSA-N
XLogP5.65
TPSA106.33 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500780.22
LogP ≤ 55.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfonylamino)-3-iodobenzenesulfonamide?
The IUPAC name of 4-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfonylamino)-3-iodobenzenesulfonamide (CID 10629041) is 4-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfonylamino)-3-iodobenzenesulfonamide.
What is the SMILES notation for 4-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfonylamino)-3-iodobenzenesulfonamide?
The canonical SMILES for 4-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfonylamino)-3-iodobenzenesulfonamide is NS(=O)(=O)c1ccc(NS(=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)c(I)c1.
What is the InChIKey of 4-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfonylamino)-3-iodobenzenesulfonamide?
The InChIKey is UPXQBZCOLKIMKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H6F17IN2O4S2/c15-7(16,9(19,20)11(23,24)13(27,28)29)8(17,18)10(21,22)12(25,26)14(30,31)40(37,38)34-6-2-1-4(3-5(6)32)39(33,35)36/h1-3,34H,(H2,33,35,36).
What are the key properties of 4-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfonylamino)-3-iodobenzenesulfonamide?
4-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfonylamino)-3-iodobenzenesulfonamide has a molecular weight of 780.22 g/mol, XLogP of 5.65, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfonylamino)-3-iodobenzenesulfonamide is sourced from PubChem (CID 10629041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).