1,1,1,3,3,3-hexafluoropropan-2-yl 3-[2-[3-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-3-oxopropyl]sulfanyl-3-prop-2-enoyloxypropyl]sulfanylpropanoate

C18H18F12O6S2 — CID 58177522

About 1,1,1,3,3,3-hexafluoropropan-2-yl 3-[2-[3-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-3-oxopropyl]sulfanyl-3-prop-2-enoyloxypropyl]sulfanylpropanoate

1,1,1,3,3,3-hexafluoropropan-2-yl 3-[2-[3-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-3-oxopropyl]sulfanyl-3-prop-2-enoyloxypropyl]sulfanylpropanoate (PubChem CID 58177522) has the molecular formula C18H18F12O6S2 and a molecular weight of 622.45 g/mol. Its IUPAC name is 1,1,1,3,3,3-hexafluoropropan-2-yl 3-[2-[3-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-3-oxopropyl]sulfanyl-3-prop-2-enoyloxypropyl]sulfanylpropanoate.

Molecular Properties

• Compound Name: 1,1,1,3,3,3-hexafluoropropan-2-yl 3-[2-[3-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-3-oxopropyl]sulfanyl-3-prop-2-enoyloxypropyl]sulfanylpropanoate
• PubChem CID: 58177522
• Molecular Formula: C18H18F12O6S2
• Molecular Weight: 622.45 g/mol
• Exact Mass: 622.04
• IUPAC Name: 1,1,1,3,3,3-hexafluoropropan-2-yl 3-[2-[3-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-3-oxopropyl]sulfanyl-3-prop-2-enoyloxypropyl]sulfanylpropanoate
• SMILES: C=CC(=O)OCC(CSCCC(=O)OC(C(F)(F)F)C(F)(F)F)SCCC(=O)OC(C(F)(F)F)C(F)(F)F
• InChI: InChI=1S/C18H18F12O6S2/c1-2-10(31)34-7-9(38-6-4-12(33)36-14(17(25,26)27)18(28,29)30)8-37-5-3-11(32)35-13(15(19,20)21)16(22,23)24/h2,9,13-14H,1,3-8H2
• InChIKey: NSEJDYYRKMHRNW-UHFFFAOYSA-N
• XLogP: 5.40
• TPSA: 78.90 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	622.45
LogP ≤ 5	5.40
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1,1,1,3,3,3-hexafluoropropan-2-yl 3-[2-[3-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-3-oxopropyl]sulfanyl-3-prop-2-enoyloxypropyl]sulfanylpropanoate?

The IUPAC name of 1,1,1,3,3,3-hexafluoropropan-2-yl 3-[2-[3-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-3-oxopropyl]sulfanyl-3-prop-2-enoyloxypropyl]sulfanylpropanoate (CID 58177522) is 1,1,1,3,3,3-hexafluoropropan-2-yl 3-[2-[3-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-3-oxopropyl]sulfanyl-3-prop-2-enoyloxypropyl]sulfanylpropanoate.

What is the SMILES notation for 1,1,1,3,3,3-hexafluoropropan-2-yl 3-[2-[3-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-3-oxopropyl]sulfanyl-3-prop-2-enoyloxypropyl]sulfanylpropanoate?

The canonical SMILES for 1,1,1,3,3,3-hexafluoropropan-2-yl 3-[2-[3-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-3-oxopropyl]sulfanyl-3-prop-2-enoyloxypropyl]sulfanylpropanoate is C=CC(=O)OCC(CSCCC(=O)OC(C(F)(F)F)C(F)(F)F)SCCC(=O)OC(C(F)(F)F)C(F)(F)F.

What is the InChIKey of 1,1,1,3,3,3-hexafluoropropan-2-yl 3-[2-[3-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-3-oxopropyl]sulfanyl-3-prop-2-enoyloxypropyl]sulfanylpropanoate?

The InChIKey is NSEJDYYRKMHRNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18F12O6S2/c1-2-10(31)34-7-9(38-6-4-12(33)36-14(17(25,26)27)18(28,29)30)8-37-5-3-11(32)35-13(15(19,20)21)16(22,23)24/h2,9,13-14H,1,3-8H2.

What are the key properties of 1,1,1,3,3,3-hexafluoropropan-2-yl 3-[2-[3-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-3-oxopropyl]sulfanyl-3-prop-2-enoyloxypropyl]sulfanylpropanoate?

1,1,1,3,3,3-hexafluoropropan-2-yl 3-[2-[3-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-3-oxopropyl]sulfanyl-3-prop-2-enoyloxypropyl]sulfanylpropanoate has a molecular weight of 622.45 g/mol, XLogP of 5.40, 14 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1,1,1,3,3,3-hexafluoropropan-2-yl 3-[2-[3-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-3-oxopropyl]sulfanyl-3-prop-2-enoyloxypropyl]sulfanylpropanoate is sourced from PubChem (CID 58177522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).