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

C14H6F18N2O4S2 — CID 10842189

IUPAC3-fluoro-4-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfonylamino)benzenesulfonamide
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(F)c1
InChIInChI=1S/C14H6F18N2O4S2/c15-5-3-4(39(33,35)36)1-2-6(5)34-40(37,38)14(31,32)12(26,27)10(22,23)8(18,19)7(16,17)9(20,21)11(24,25)13(28,29)30/h1-3,34H,(H2,33,35,36)
InChIKeyFHZMSIOVJVRXRE-UHFFFAOYSA-N
MW672.31 g/mol
LogP5.18
Rot. Bonds10

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

3-fluoro-4-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfonylamino)benzenesulfonamide (PubChem CID 10842189) has the molecular formula C14H6F18N2O4S2 and a molecular weight of 672.31 g/mol. Its IUPAC name is 3-fluoro-4-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfonylamino)benzenesulfonamide.

Molecular Properties

Compound Name3-fluoro-4-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfonylamino)benzenesulfonamide
PubChem CID10842189
Molecular FormulaC14H6F18N2O4S2
Molecular Weight672.31 g/mol
Exact Mass671.95
IUPAC Name3-fluoro-4-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfonylamino)benzenesulfonamide
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(F)c1
InChIInChI=1S/C14H6F18N2O4S2/c15-5-3-4(39(33,35)36)1-2-6(5)34-40(37,38)14(31,32)12(26,27)10(22,23)8(18,19)7(16,17)9(20,21)11(24,25)13(28,29)30/h1-3,34H,(H2,33,35,36)
InChIKeyFHZMSIOVJVRXRE-UHFFFAOYSA-N
XLogP5.18
TPSA106.33 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500672.31
LogP ≤ 55.18
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 3-fluoro-4-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfonylamino)benzenesulfonamide?
The IUPAC name of 3-fluoro-4-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfonylamino)benzenesulfonamide (CID 10842189) is 3-fluoro-4-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfonylamino)benzenesulfonamide.
What is the SMILES notation for 3-fluoro-4-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfonylamino)benzenesulfonamide?
The canonical SMILES for 3-fluoro-4-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfonylamino)benzenesulfonamide 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(F)c1.
What is the InChIKey of 3-fluoro-4-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfonylamino)benzenesulfonamide?
The InChIKey is FHZMSIOVJVRXRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H6F18N2O4S2/c15-5-3-4(39(33,35)36)1-2-6(5)34-40(37,38)14(31,32)12(26,27)10(22,23)8(18,19)7(16,17)9(20,21)11(24,25)13(28,29)30/h1-3,34H,(H2,33,35,36).
What are the key properties of 3-fluoro-4-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfonylamino)benzenesulfonamide?
3-fluoro-4-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfonylamino)benzenesulfonamide has a molecular weight of 672.31 g/mol, XLogP of 5.18, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-4-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfonylamino)benzenesulfonamide is sourced from PubChem (CID 10842189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).