2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptyl 2-[4-(1,1,2,2,3,3,3-heptafluoropropylsulfonyl)-2-nitrophenyl]sulfanylacetate

C18H8F19NO6S2 — CID 21209790

About 2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptyl 2-[4-(1,1,2,2,3,3,3-heptafluoropropylsulfonyl)-2-nitrophenyl]sulfanylacetate

2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptyl 2-[4-(1,1,2,2,3,3,3-heptafluoropropylsulfonyl)-2-nitrophenyl]sulfanylacetate (PubChem CID 21209790) has the molecular formula C18H8F19NO6S2 and a molecular weight of 759.36 g/mol. Its IUPAC name is 2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptyl 2-[4-(1,1,2,2,3,3,3-heptafluoropropylsulfonyl)-2-nitrophenyl]sulfanylacetate.

Molecular Properties

• Compound Name: 2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptyl 2-[4-(1,1,2,2,3,3,3-heptafluoropropylsulfonyl)-2-nitrophenyl]sulfanylacetate
• PubChem CID: 21209790
• Molecular Formula: C18H8F19NO6S2
• Molecular Weight: 759.36 g/mol
• Exact Mass: 758.95
• IUPAC Name: 2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptyl 2-[4-(1,1,2,2,3,3,3-heptafluoropropylsulfonyl)-2-nitrophenyl]sulfanylacetate
• SMILES: O=C(CSc1ccc(S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)F)cc1[N+](=O)[O-])OCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)F
• InChI: InChI=1S/C18H8F19NO6S2/c19-10(20)12(23,24)14(27,28)15(29,30)13(25,26)11(21,22)5-44-9(39)4-45-8-2-1-6(3-7(8)38(40)41)46(42,43)18(36,37)16(31,32)17(33,34)35/h1-3,10H,4-5H2
• InChIKey: AFQVMRTWPSNPPU-UHFFFAOYSA-N
• XLogP: 7.24
• TPSA: 103.58 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	759.36
LogP ≤ 5	7.24
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptyl 2-[4-(1,1,2,2,3,3,3-heptafluoropropylsulfonyl)-2-nitrophenyl]sulfanylacetate?

The IUPAC name of 2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptyl 2-[4-(1,1,2,2,3,3,3-heptafluoropropylsulfonyl)-2-nitrophenyl]sulfanylacetate (CID 21209790) is 2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptyl 2-[4-(1,1,2,2,3,3,3-heptafluoropropylsulfonyl)-2-nitrophenyl]sulfanylacetate.

What is the SMILES notation for 2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptyl 2-[4-(1,1,2,2,3,3,3-heptafluoropropylsulfonyl)-2-nitrophenyl]sulfanylacetate?

The canonical SMILES for 2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptyl 2-[4-(1,1,2,2,3,3,3-heptafluoropropylsulfonyl)-2-nitrophenyl]sulfanylacetate is O=C(CSc1ccc(S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)F)cc1[N+](=O)[O-])OCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)F.

What is the InChIKey of 2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptyl 2-[4-(1,1,2,2,3,3,3-heptafluoropropylsulfonyl)-2-nitrophenyl]sulfanylacetate?

The InChIKey is AFQVMRTWPSNPPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H8F19NO6S2/c19-10(20)12(23,24)14(27,28)15(29,30)13(25,26)11(21,22)5-44-9(39)4-45-8-2-1-6(3-7(8)38(40)41)46(42,43)18(36,37)16(31,32)17(33,34)35/h1-3,10H,4-5H2.

What are the key properties of 2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptyl 2-[4-(1,1,2,2,3,3,3-heptafluoropropylsulfonyl)-2-nitrophenyl]sulfanylacetate?

2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptyl 2-[4-(1,1,2,2,3,3,3-heptafluoropropylsulfonyl)-2-nitrophenyl]sulfanylacetate has a molecular weight of 759.36 g/mol, XLogP of 7.24, 14 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptyl 2-[4-(1,1,2,2,3,3,3-heptafluoropropylsulfonyl)-2-nitrophenyl]sulfanylacetate is sourced from PubChem (CID 21209790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).