2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluorononyl N-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]carbamoyl]sulfamate

C14H13F17N2O7S — CID 101486109

About 2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluorononyl N-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]carbamoyl]sulfamate

2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluorononyl N-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]carbamoyl]sulfamate (PubChem CID 101486109) has the molecular formula C14H13F17N2O7S and a molecular weight of 676.30 g/mol. Its IUPAC name is 2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluorononyl N-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]carbamoyl]sulfamate.

Molecular Properties

• Compound Name: 2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluorononyl N-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]carbamoyl]sulfamate
• PubChem CID: 101486109
• Molecular Formula: C14H13F17N2O7S
• Molecular Weight: 676.30 g/mol
• Exact Mass: 676.02
• IUPAC Name: 2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluorononyl N-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]carbamoyl]sulfamate
• SMILES: O=C(NC(CO)(CO)CO)NS(=O)(=O)OCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
• InChI: InChI=1S/C14H13F17N2O7S/c15-7(16,4-40-41(38,39)33-5(37)32-6(1-34,2-35)3-36)8(17,18)9(19,20)10(21,22)11(23,24)12(25,26)13(27,28)14(29,30)31/h34-36H,1-4H2,(H2,32,33,37)
• InChIKey: YPGQCIFROLCGLP-UHFFFAOYSA-N
• XLogP: 2.27
• TPSA: 145.19 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	676.30
LogP ≤ 5	2.27
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluorononyl N-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]carbamoyl]sulfamate?

The IUPAC name of 2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluorononyl N-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]carbamoyl]sulfamate (CID 101486109) is 2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluorononyl N-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]carbamoyl]sulfamate.

What is the SMILES notation for 2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluorononyl N-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]carbamoyl]sulfamate?

The canonical SMILES for 2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluorononyl N-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]carbamoyl]sulfamate is O=C(NC(CO)(CO)CO)NS(=O)(=O)OCC(F)(F)C(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 2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluorononyl N-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]carbamoyl]sulfamate?

The InChIKey is YPGQCIFROLCGLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13F17N2O7S/c15-7(16,4-40-41(38,39)33-5(37)32-6(1-34,2-35)3-36)8(17,18)9(19,20)10(21,22)11(23,24)12(25,26)13(27,28)14(29,30)31/h34-36H,1-4H2,(H2,32,33,37).

What are the key properties of 2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluorononyl N-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]carbamoyl]sulfamate?

2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluorononyl N-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]carbamoyl]sulfamate has a molecular weight of 676.30 g/mol, XLogP of 2.27, 14 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluorononyl N-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]carbamoyl]sulfamate is sourced from PubChem (CID 101486109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).