3,3,3-trifluoro-2-[8-(1,1,1,3,3-pentafluorobutan-2-yloxycarbonylamino)octanoyloxy]propane-1-sulfonic acid

C16H23F8NO7S — CID 159582779

IUPAC3,3,3-trifluoro-2-[8-(1,1,1,3,3-pentafluorobutan-2-yloxycarbonylamino)octanoyloxy]propane-1-sulfonic acid
SMILESCC(F)(F)C(OC(=O)NCCCCCCCC(=O)OC(CS(=O)(=O)O)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C16H23F8NO7S/c1-14(17,18)12(16(22,23)24)32-13(27)25-8-6-4-2-3-5-7-11(26)31-10(15(19,20)21)9-33(28,29)30/h10,12H,2-9H2,1H3,(H,25,27)(H,28,29,30)
InChIKeyRXDZNLBBWRNOSG-UHFFFAOYSA-N
MW525.41 g/mol
LogP4.00
Rot. Bonds13

About 3,3,3-trifluoro-2-[8-(1,1,1,3,3-pentafluorobutan-2-yloxycarbonylamino)octanoyloxy]propane-1-sulfonic acid

3,3,3-trifluoro-2-[8-(1,1,1,3,3-pentafluorobutan-2-yloxycarbonylamino)octanoyloxy]propane-1-sulfonic acid (PubChem CID 159582779) has the molecular formula C16H23F8NO7S and a molecular weight of 525.41 g/mol. Its IUPAC name is 3,3,3-trifluoro-2-[8-(1,1,1,3,3-pentafluorobutan-2-yloxycarbonylamino)octanoyloxy]propane-1-sulfonic acid.

Molecular Properties

Compound Name3,3,3-trifluoro-2-[8-(1,1,1,3,3-pentafluorobutan-2-yloxycarbonylamino)octanoyloxy]propane-1-sulfonic acid
PubChem CID159582779
Molecular FormulaC16H23F8NO7S
Molecular Weight525.41 g/mol
Exact Mass525.11
IUPAC Name3,3,3-trifluoro-2-[8-(1,1,1,3,3-pentafluorobutan-2-yloxycarbonylamino)octanoyloxy]propane-1-sulfonic acid
SMILESCC(F)(F)C(OC(=O)NCCCCCCCC(=O)OC(CS(=O)(=O)O)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C16H23F8NO7S/c1-14(17,18)12(16(22,23)24)32-13(27)25-8-6-4-2-3-5-7-11(26)31-10(15(19,20)21)9-33(28,29)30/h10,12H,2-9H2,1H3,(H,25,27)(H,28,29,30)
InChIKeyRXDZNLBBWRNOSG-UHFFFAOYSA-N
XLogP4.00
TPSA119.00 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.41
LogP ≤ 54.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3,3,3-trifluoro-2-[8-(1,1,1,3,3-pentafluorobutan-2-yloxycarbonylamino)octanoyloxy]propane-1-sulfonic acid?
The IUPAC name of 3,3,3-trifluoro-2-[8-(1,1,1,3,3-pentafluorobutan-2-yloxycarbonylamino)octanoyloxy]propane-1-sulfonic acid (CID 159582779) is 3,3,3-trifluoro-2-[8-(1,1,1,3,3-pentafluorobutan-2-yloxycarbonylamino)octanoyloxy]propane-1-sulfonic acid.
What is the SMILES notation for 3,3,3-trifluoro-2-[8-(1,1,1,3,3-pentafluorobutan-2-yloxycarbonylamino)octanoyloxy]propane-1-sulfonic acid?
The canonical SMILES for 3,3,3-trifluoro-2-[8-(1,1,1,3,3-pentafluorobutan-2-yloxycarbonylamino)octanoyloxy]propane-1-sulfonic acid is CC(F)(F)C(OC(=O)NCCCCCCCC(=O)OC(CS(=O)(=O)O)C(F)(F)F)C(F)(F)F.
What is the InChIKey of 3,3,3-trifluoro-2-[8-(1,1,1,3,3-pentafluorobutan-2-yloxycarbonylamino)octanoyloxy]propane-1-sulfonic acid?
The InChIKey is RXDZNLBBWRNOSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23F8NO7S/c1-14(17,18)12(16(22,23)24)32-13(27)25-8-6-4-2-3-5-7-11(26)31-10(15(19,20)21)9-33(28,29)30/h10,12H,2-9H2,1H3,(H,25,27)(H,28,29,30).
What are the key properties of 3,3,3-trifluoro-2-[8-(1,1,1,3,3-pentafluorobutan-2-yloxycarbonylamino)octanoyloxy]propane-1-sulfonic acid?
3,3,3-trifluoro-2-[8-(1,1,1,3,3-pentafluorobutan-2-yloxycarbonylamino)octanoyloxy]propane-1-sulfonic acid has a molecular weight of 525.41 g/mol, XLogP of 4.00, 13 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,3-trifluoro-2-[8-(1,1,1,3,3-pentafluorobutan-2-yloxycarbonylamino)octanoyloxy]propane-1-sulfonic acid is sourced from PubChem (CID 159582779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).