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

C15H9F17N2O4S2 — CID 10675931

IUPAC4-[(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfonylamino)methyl]benzenesulfonamide
SMILESNS(=O)(=O)c1ccc(CNS(=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/C15H9F17N2O4S2/c16-8(17,10(20,21)12(24,25)14(28,29)30)9(18,19)11(22,23)13(26,27)15(31,32)40(37,38)34-5-6-1-3-7(4-2-6)39(33,35)36/h1-4,34H,5H2,(H2,33,35,36)
InChIKeyDMRFDXBCAQFSFQ-UHFFFAOYSA-N
MW668.35 g/mol
LogP4.72
Rot. Bonds11

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

4-[(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfonylamino)methyl]benzenesulfonamide (PubChem CID 10675931) has the molecular formula C15H9F17N2O4S2 and a molecular weight of 668.35 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)methyl]benzenesulfonamide.

Molecular Properties

Compound Name4-[(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfonylamino)methyl]benzenesulfonamide
PubChem CID10675931
Molecular FormulaC15H9F17N2O4S2
Molecular Weight668.35 g/mol
Exact Mass667.97
IUPAC Name4-[(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfonylamino)methyl]benzenesulfonamide
SMILESNS(=O)(=O)c1ccc(CNS(=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/C15H9F17N2O4S2/c16-8(17,10(20,21)12(24,25)14(28,29)30)9(18,19)11(22,23)13(26,27)15(31,32)40(37,38)34-5-6-1-3-7(4-2-6)39(33,35)36/h1-4,34H,5H2,(H2,33,35,36)
InChIKeyDMRFDXBCAQFSFQ-UHFFFAOYSA-N
XLogP4.72
TPSA106.33 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500668.35
LogP ≤ 54.72
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-[(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfonylamino)methyl]benzenesulfonamide?
The IUPAC name of 4-[(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfonylamino)methyl]benzenesulfonamide (CID 10675931) is 4-[(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfonylamino)methyl]benzenesulfonamide.
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)methyl]benzenesulfonamide?
The canonical SMILES for 4-[(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfonylamino)methyl]benzenesulfonamide is NS(=O)(=O)c1ccc(CNS(=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-[(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfonylamino)methyl]benzenesulfonamide?
The InChIKey is DMRFDXBCAQFSFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H9F17N2O4S2/c16-8(17,10(20,21)12(24,25)14(28,29)30)9(18,19)11(22,23)13(26,27)15(31,32)40(37,38)34-5-6-1-3-7(4-2-6)39(33,35)36/h1-4,34H,5H2,(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)methyl]benzenesulfonamide?
4-[(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfonylamino)methyl]benzenesulfonamide has a molecular weight of 668.35 g/mol, XLogP of 4.72, 11 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)methyl]benzenesulfonamide is sourced from PubChem (CID 10675931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).