1,1,1,3,3,3-hexafluoropropan-2-yl 3-[4-[3-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-3-oxopropyl]sulfanyl-2,3-di(prop-2-enoyloxy)butyl]sulfanylpropanoate

C22H22F12O8S2 — CID 58177523

IUPAC1,1,1,3,3,3-hexafluoropropan-2-yl 3-[4-[3-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-3-oxopropyl]sulfanyl-2,3-di(prop-2-enoyloxy)butyl]sulfanylpropanoate
SMILESC=CC(=O)OC(CSCCC(=O)OC(C(F)(F)F)C(F)(F)F)C(CSCCC(=O)OC(C(F)(F)F)C(F)(F)F)OC(=O)C=C
InChIInChI=1S/C22H22F12O8S2/c1-3-13(35)39-11(9-43-7-5-15(37)41-17(19(23,24)25)20(26,27)28)12(40-14(36)4-2)10-44-8-6-16(38)42-18(21(29,30)31)22(32,33)34/h3-4,11-12,17-18H,1-2,5-10H2
InChIKeyAPJNZWNSZPKGRM-UHFFFAOYSA-N
MW706.52 g/mol
LogP5.50
Rot. Bonds17

About 1,1,1,3,3,3-hexafluoropropan-2-yl 3-[4-[3-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-3-oxopropyl]sulfanyl-2,3-di(prop-2-enoyloxy)butyl]sulfanylpropanoate

1,1,1,3,3,3-hexafluoropropan-2-yl 3-[4-[3-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-3-oxopropyl]sulfanyl-2,3-di(prop-2-enoyloxy)butyl]sulfanylpropanoate (PubChem CID 58177523) has the molecular formula C22H22F12O8S2 and a molecular weight of 706.52 g/mol. Its IUPAC name is 1,1,1,3,3,3-hexafluoropropan-2-yl 3-[4-[3-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-3-oxopropyl]sulfanyl-2,3-di(prop-2-enoyloxy)butyl]sulfanylpropanoate.

Molecular Properties

Compound Name1,1,1,3,3,3-hexafluoropropan-2-yl 3-[4-[3-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-3-oxopropyl]sulfanyl-2,3-di(prop-2-enoyloxy)butyl]sulfanylpropanoate
PubChem CID58177523
Molecular FormulaC22H22F12O8S2
Molecular Weight706.52 g/mol
Exact Mass706.06
IUPAC Name1,1,1,3,3,3-hexafluoropropan-2-yl 3-[4-[3-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-3-oxopropyl]sulfanyl-2,3-di(prop-2-enoyloxy)butyl]sulfanylpropanoate
SMILESC=CC(=O)OC(CSCCC(=O)OC(C(F)(F)F)C(F)(F)F)C(CSCCC(=O)OC(C(F)(F)F)C(F)(F)F)OC(=O)C=C
InChIInChI=1S/C22H22F12O8S2/c1-3-13(35)39-11(9-43-7-5-15(37)41-17(19(23,24)25)20(26,27)28)12(40-14(36)4-2)10-44-8-6-16(38)42-18(21(29,30)31)22(32,33)34/h3-4,11-12,17-18H,1-2,5-10H2
InChIKeyAPJNZWNSZPKGRM-UHFFFAOYSA-N
XLogP5.50
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds17
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500706.52
LogP ≤ 55.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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'}

Analyze 1,1,1,3,3,3-hexafluoropropan-2-yl 3-[4-[3-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-3-oxopropyl]sulfanyl-2,3-di(prop-2-enoyloxy)butyl]sulfanylpropanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1,1,1,3,3,3-hexafluoropropan-2-yl 3-[4-[3-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-3-oxopropyl]sulfanyl-2,3-di(prop-2-enoyloxy)butyl]sulfanylpropanoate?
The IUPAC name of 1,1,1,3,3,3-hexafluoropropan-2-yl 3-[4-[3-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-3-oxopropyl]sulfanyl-2,3-di(prop-2-enoyloxy)butyl]sulfanylpropanoate (CID 58177523) is 1,1,1,3,3,3-hexafluoropropan-2-yl 3-[4-[3-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-3-oxopropyl]sulfanyl-2,3-di(prop-2-enoyloxy)butyl]sulfanylpropanoate.
What is the SMILES notation for 1,1,1,3,3,3-hexafluoropropan-2-yl 3-[4-[3-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-3-oxopropyl]sulfanyl-2,3-di(prop-2-enoyloxy)butyl]sulfanylpropanoate?
The canonical SMILES for 1,1,1,3,3,3-hexafluoropropan-2-yl 3-[4-[3-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-3-oxopropyl]sulfanyl-2,3-di(prop-2-enoyloxy)butyl]sulfanylpropanoate is C=CC(=O)OC(CSCCC(=O)OC(C(F)(F)F)C(F)(F)F)C(CSCCC(=O)OC(C(F)(F)F)C(F)(F)F)OC(=O)C=C.
What is the InChIKey of 1,1,1,3,3,3-hexafluoropropan-2-yl 3-[4-[3-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-3-oxopropyl]sulfanyl-2,3-di(prop-2-enoyloxy)butyl]sulfanylpropanoate?
The InChIKey is APJNZWNSZPKGRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22F12O8S2/c1-3-13(35)39-11(9-43-7-5-15(37)41-17(19(23,24)25)20(26,27)28)12(40-14(36)4-2)10-44-8-6-16(38)42-18(21(29,30)31)22(32,33)34/h3-4,11-12,17-18H,1-2,5-10H2.
What are the key properties of 1,1,1,3,3,3-hexafluoropropan-2-yl 3-[4-[3-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-3-oxopropyl]sulfanyl-2,3-di(prop-2-enoyloxy)butyl]sulfanylpropanoate?
1,1,1,3,3,3-hexafluoropropan-2-yl 3-[4-[3-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-3-oxopropyl]sulfanyl-2,3-di(prop-2-enoyloxy)butyl]sulfanylpropanoate has a molecular weight of 706.52 g/mol, XLogP of 5.50, 17 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1,3,3,3-hexafluoropropan-2-yl 3-[4-[3-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-3-oxopropyl]sulfanyl-2,3-di(prop-2-enoyloxy)butyl]sulfanylpropanoate is sourced from PubChem (CID 58177523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).