N-benzyl-1,1,1,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-2-sulfonamide

C15H8F17NO2S — CID 171042037

IUPACN-benzyl-1,1,1,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-2-sulfonamide
SMILESO=S(=O)(NCc1ccccc1)C(F)(C(F)(F)F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C15H8F17NO2S/c16-8(17,10(20,21)12(24,25)14(27,28)29)9(18,19)11(22,23)13(26,15(30,31)32)36(34,35)33-6-7-4-2-1-3-5-7/h1-5,33H,6H2
InChIKeyQJPDUNDLQJIXPO-UHFFFAOYSA-N
MW589.27 g/mol
LogP6.07
Rot. Bonds9

About N-benzyl-1,1,1,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-2-sulfonamide

N-benzyl-1,1,1,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-2-sulfonamide (PubChem CID 171042037) has the molecular formula C15H8F17NO2S and a molecular weight of 589.27 g/mol. Its IUPAC name is N-benzyl-1,1,1,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-2-sulfonamide.

Molecular Properties

Compound NameN-benzyl-1,1,1,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-2-sulfonamide
PubChem CID171042037
Molecular FormulaC15H8F17NO2S
Molecular Weight589.27 g/mol
Exact Mass589.00
IUPAC NameN-benzyl-1,1,1,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-2-sulfonamide
SMILESO=S(=O)(NCc1ccccc1)C(F)(C(F)(F)F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C15H8F17NO2S/c16-8(17,10(20,21)12(24,25)14(27,28)29)9(18,19)11(22,23)13(26,15(30,31)32)36(34,35)33-6-7-4-2-1-3-5-7/h1-5,33H,6H2
InChIKeyQJPDUNDLQJIXPO-UHFFFAOYSA-N
XLogP6.07
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500589.27
LogP ≤ 56.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 N-benzyl-1,1,1,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-2-sulfonamide?
The IUPAC name of N-benzyl-1,1,1,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-2-sulfonamide (CID 171042037) is N-benzyl-1,1,1,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-2-sulfonamide.
What is the SMILES notation for N-benzyl-1,1,1,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-2-sulfonamide?
The canonical SMILES for N-benzyl-1,1,1,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-2-sulfonamide is O=S(=O)(NCc1ccccc1)C(F)(C(F)(F)F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of N-benzyl-1,1,1,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-2-sulfonamide?
The InChIKey is QJPDUNDLQJIXPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H8F17NO2S/c16-8(17,10(20,21)12(24,25)14(27,28)29)9(18,19)11(22,23)13(26,15(30,31)32)36(34,35)33-6-7-4-2-1-3-5-7/h1-5,33H,6H2.
What are the key properties of N-benzyl-1,1,1,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-2-sulfonamide?
N-benzyl-1,1,1,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-2-sulfonamide has a molecular weight of 589.27 g/mol, XLogP of 6.07, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-1,1,1,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-2-sulfonamide is sourced from PubChem (CID 171042037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).