2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluoro-N-(4-methylphenyl)sulfonyloctanamide

C15H8F15NO3S — CID 21351665

IUPAC2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluoro-N-(4-methylphenyl)sulfonyloctanamide
SMILESCc1ccc(S(=O)(=O)NC(=O)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/C15H8F15NO3S/c1-6-2-4-7(5-3-6)35(33,34)31-8(32)9(16,17)10(18,19)11(20,21)12(22,23)13(24,25)14(26,27)15(28,29)30/h2-5H,1H3,(H,31,32)
InChIKeyRIWUQESKNCCGHF-UHFFFAOYSA-N
MW567.27 g/mol
LogP5.17
Rot. Bonds8

About 2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluoro-N-(4-methylphenyl)sulfonyloctanamide

2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluoro-N-(4-methylphenyl)sulfonyloctanamide (PubChem CID 21351665) has the molecular formula C15H8F15NO3S and a molecular weight of 567.27 g/mol. Its IUPAC name is 2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluoro-N-(4-methylphenyl)sulfonyloctanamide.

Molecular Properties

Compound Name2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluoro-N-(4-methylphenyl)sulfonyloctanamide
PubChem CID21351665
Molecular FormulaC15H8F15NO3S
Molecular Weight567.27 g/mol
Exact Mass567.00
IUPAC Name2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluoro-N-(4-methylphenyl)sulfonyloctanamide
SMILESCc1ccc(S(=O)(=O)NC(=O)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/C15H8F15NO3S/c1-6-2-4-7(5-3-6)35(33,34)31-8(32)9(16,17)10(18,19)11(20,21)12(22,23)13(24,25)14(26,27)15(28,29)30/h2-5H,1H3,(H,31,32)
InChIKeyRIWUQESKNCCGHF-UHFFFAOYSA-N
XLogP5.17
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500567.27
LogP ≤ 55.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluoro-N-(4-methylphenyl)sulfonyloctanamide?
The IUPAC name of 2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluoro-N-(4-methylphenyl)sulfonyloctanamide (CID 21351665) is 2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluoro-N-(4-methylphenyl)sulfonyloctanamide.
What is the SMILES notation for 2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluoro-N-(4-methylphenyl)sulfonyloctanamide?
The canonical SMILES for 2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluoro-N-(4-methylphenyl)sulfonyloctanamide is Cc1ccc(S(=O)(=O)NC(=O)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 2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluoro-N-(4-methylphenyl)sulfonyloctanamide?
The InChIKey is RIWUQESKNCCGHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H8F15NO3S/c1-6-2-4-7(5-3-6)35(33,34)31-8(32)9(16,17)10(18,19)11(20,21)12(22,23)13(24,25)14(26,27)15(28,29)30/h2-5H,1H3,(H,31,32).
What are the key properties of 2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluoro-N-(4-methylphenyl)sulfonyloctanamide?
2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluoro-N-(4-methylphenyl)sulfonyloctanamide has a molecular weight of 567.27 g/mol, XLogP of 5.17, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluoro-N-(4-methylphenyl)sulfonyloctanamide is sourced from PubChem (CID 21351665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).