[3,3,4,4,5,5,6,6-octafluoro-8-[3-[4-hexyl-2-(trifluoromethyl)phenyl]-2-oxochromen-7-yl]sulfanyloctyl] prop-2-enoate

C33H31F11O4S — CID 170022747

IUPAC[3,3,4,4,5,5,6,6-octafluoro-8-[3-[4-hexyl-2-(trifluoromethyl)phenyl]-2-oxochromen-7-yl]sulfanyloctyl] prop-2-enoate
SMILESC=CC(=O)OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)CCSc1ccc2cc(-c3ccc(CCCCCC)cc3C(F)(F)F)c(=O)oc2c1
InChIInChI=1S/C33H31F11O4S/c1-3-5-6-7-8-20-9-12-23(25(17-20)31(38,39)40)24-18-21-10-11-22(19-26(21)48-28(24)46)49-16-14-30(36,37)33(43,44)32(41,42)29(34,35)13-15-47-27(45)4-2/h4,9-12,17-19H,2-3,5-8,13-16H2,1H3
InChIKeyDJPRSGLJTCAIJU-UHFFFAOYSA-N
MW732.65 g/mol
LogP10.74
Rot. Bonds17

About [3,3,4,4,5,5,6,6-octafluoro-8-[3-[4-hexyl-2-(trifluoromethyl)phenyl]-2-oxochromen-7-yl]sulfanyloctyl] prop-2-enoate

[3,3,4,4,5,5,6,6-octafluoro-8-[3-[4-hexyl-2-(trifluoromethyl)phenyl]-2-oxochromen-7-yl]sulfanyloctyl] prop-2-enoate (PubChem CID 170022747) has the molecular formula C33H31F11O4S and a molecular weight of 732.65 g/mol. Its IUPAC name is [3,3,4,4,5,5,6,6-octafluoro-8-[3-[4-hexyl-2-(trifluoromethyl)phenyl]-2-oxochromen-7-yl]sulfanyloctyl] prop-2-enoate.

Molecular Properties

Compound Name[3,3,4,4,5,5,6,6-octafluoro-8-[3-[4-hexyl-2-(trifluoromethyl)phenyl]-2-oxochromen-7-yl]sulfanyloctyl] prop-2-enoate
PubChem CID170022747
Molecular FormulaC33H31F11O4S
Molecular Weight732.65 g/mol
Exact Mass732.18
IUPAC Name[3,3,4,4,5,5,6,6-octafluoro-8-[3-[4-hexyl-2-(trifluoromethyl)phenyl]-2-oxochromen-7-yl]sulfanyloctyl] prop-2-enoate
SMILESC=CC(=O)OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)CCSc1ccc2cc(-c3ccc(CCCCCC)cc3C(F)(F)F)c(=O)oc2c1
InChIInChI=1S/C33H31F11O4S/c1-3-5-6-7-8-20-9-12-23(25(17-20)31(38,39)40)24-18-21-10-11-22(19-26(21)48-28(24)46)49-16-14-30(36,37)33(43,44)32(41,42)29(34,35)13-15-47-27(45)4-2/h4,9-12,17-19H,2-3,5-8,13-16H2,1H3
InChIKeyDJPRSGLJTCAIJU-UHFFFAOYSA-N
XLogP10.74
TPSA56.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds17
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500732.65
LogP ≤ 510.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [3,3,4,4,5,5,6,6-octafluoro-8-[3-[4-hexyl-2-(trifluoromethyl)phenyl]-2-oxochromen-7-yl]sulfanyloctyl] prop-2-enoate?
The IUPAC name of [3,3,4,4,5,5,6,6-octafluoro-8-[3-[4-hexyl-2-(trifluoromethyl)phenyl]-2-oxochromen-7-yl]sulfanyloctyl] prop-2-enoate (CID 170022747) is [3,3,4,4,5,5,6,6-octafluoro-8-[3-[4-hexyl-2-(trifluoromethyl)phenyl]-2-oxochromen-7-yl]sulfanyloctyl] prop-2-enoate.
What is the SMILES notation for [3,3,4,4,5,5,6,6-octafluoro-8-[3-[4-hexyl-2-(trifluoromethyl)phenyl]-2-oxochromen-7-yl]sulfanyloctyl] prop-2-enoate?
The canonical SMILES for [3,3,4,4,5,5,6,6-octafluoro-8-[3-[4-hexyl-2-(trifluoromethyl)phenyl]-2-oxochromen-7-yl]sulfanyloctyl] prop-2-enoate is C=CC(=O)OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)CCSc1ccc2cc(-c3ccc(CCCCCC)cc3C(F)(F)F)c(=O)oc2c1.
What is the InChIKey of [3,3,4,4,5,5,6,6-octafluoro-8-[3-[4-hexyl-2-(trifluoromethyl)phenyl]-2-oxochromen-7-yl]sulfanyloctyl] prop-2-enoate?
The InChIKey is DJPRSGLJTCAIJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H31F11O4S/c1-3-5-6-7-8-20-9-12-23(25(17-20)31(38,39)40)24-18-21-10-11-22(19-26(21)48-28(24)46)49-16-14-30(36,37)33(43,44)32(41,42)29(34,35)13-15-47-27(45)4-2/h4,9-12,17-19H,2-3,5-8,13-16H2,1H3.
What are the key properties of [3,3,4,4,5,5,6,6-octafluoro-8-[3-[4-hexyl-2-(trifluoromethyl)phenyl]-2-oxochromen-7-yl]sulfanyloctyl] prop-2-enoate?
[3,3,4,4,5,5,6,6-octafluoro-8-[3-[4-hexyl-2-(trifluoromethyl)phenyl]-2-oxochromen-7-yl]sulfanyloctyl] prop-2-enoate has a molecular weight of 732.65 g/mol, XLogP of 10.74, 17 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3,3,4,4,5,5,6,6-octafluoro-8-[3-[4-hexyl-2-(trifluoromethyl)phenyl]-2-oxochromen-7-yl]sulfanyloctyl] prop-2-enoate is sourced from PubChem (CID 170022747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).