[6-fluoro-7-(2-methylprop-2-enoyloxy)-4-(trifluoromethyl)dibenzothiophen-3-yl] 2-methylprop-2-enoate

C21H14F4O4S — CID 170024758

IUPAC[6-fluoro-7-(2-methylprop-2-enoyloxy)-4-(trifluoromethyl)dibenzothiophen-3-yl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)Oc1ccc2c(sc3c(C(F)(F)F)c(OC(=O)C(=C)C)ccc32)c1F
InChIInChI=1S/C21H14F4O4S/c1-9(2)19(26)28-13-7-5-11-12-6-8-14(29-20(27)10(3)4)16(22)18(12)30-17(11)15(13)21(23,24)25/h5-8H,1,3H2,2,4H3
InChIKeyKLZDDSYYIXSLTJ-UHFFFAOYSA-N
MW438.40 g/mol
LogP6.18
Rot. Bonds4

About [6-fluoro-7-(2-methylprop-2-enoyloxy)-4-(trifluoromethyl)dibenzothiophen-3-yl] 2-methylprop-2-enoate

[6-fluoro-7-(2-methylprop-2-enoyloxy)-4-(trifluoromethyl)dibenzothiophen-3-yl] 2-methylprop-2-enoate (PubChem CID 170024758) has the molecular formula C21H14F4O4S and a molecular weight of 438.40 g/mol. Its IUPAC name is [6-fluoro-7-(2-methylprop-2-enoyloxy)-4-(trifluoromethyl)dibenzothiophen-3-yl] 2-methylprop-2-enoate.

Molecular Properties

Compound Name[6-fluoro-7-(2-methylprop-2-enoyloxy)-4-(trifluoromethyl)dibenzothiophen-3-yl] 2-methylprop-2-enoate
PubChem CID170024758
Molecular FormulaC21H14F4O4S
Molecular Weight438.40 g/mol
Exact Mass438.05
IUPAC Name[6-fluoro-7-(2-methylprop-2-enoyloxy)-4-(trifluoromethyl)dibenzothiophen-3-yl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)Oc1ccc2c(sc3c(C(F)(F)F)c(OC(=O)C(=C)C)ccc32)c1F
InChIInChI=1S/C21H14F4O4S/c1-9(2)19(26)28-13-7-5-11-12-6-8-14(29-20(27)10(3)4)16(22)18(12)30-17(11)15(13)21(23,24)25/h5-8H,1,3H2,2,4H3
InChIKeyKLZDDSYYIXSLTJ-UHFFFAOYSA-N
XLogP6.18
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.40
LogP ≤ 56.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

[4-[4-methoxy-7-(2-methylprop-2-enoyloxy)-6-(trifluoromethyl)dibenzothiophen-3-yl]phenyl] 2-methylprop-2-enoate
CID 170022636
[7-(2-methylprop-2-enoyloxy)-4,6-bis(trifluoromethoxy)dibenzothiophen-3-yl] 2-methylprop-2-enoate
CID 170021571
3-[4-[6-methoxy-7-(2-methylprop-2-enoyloxy)-4-(trifluoromethyl)dibenzothiophen-3-yl]phenyl]propyl 2-methylprop-2-enoate
CID 170022438
[7-(2-methylprop-2-enoyloxy)-6-(trifluoromethoxy)dibenzothiophen-3-yl] 2-methylprop-2-enoate
CID 170020861
(4,6-dimethoxy-7-propanoyloxydibenzothiophen-3-yl) 2-methylprop-2-enoate
CID 170024961
4-fluoro-3,7-dimethyl-6-(trifluoromethyl)dibenzothiophene
CID 170023870
3-[7-(2-methylprop-2-enoyloxy)-4-(trifluoromethyl)dibenzothiophen-3-yl]propyl 2-methylprop-2-enoate
CID 170020858
3-[4-methoxy-7-(2-methylprop-2-enoyloxy)-6-(trifluoromethoxy)dibenzothiophen-3-yl]propyl 2-methylprop-2-enoate
CID 170021471
4,6-difluoro-3,7-dimethoxydibenzothiophene;ethane
CID 159323591
[4-[3,5-difluoro-4-(2-methylprop-2-enoyloxy)phenyl]-2,3-difluorophenyl] 2-methylprop-2-enoate
CID 59510821
[4-[4-[[2,3-difluoro-4-(2-methylprop-2-enoyloxy)phenyl]-difluoromethoxy]phenyl]phenyl] 2-methylprop-2-enoate
CID 122593536
[2-[1,1,1,3,3,3-hexafluoro-2-[2-(2-methylprop-2-enoyloxy)phenyl]propan-2-yl]phenyl] 2-methylprop-2-enoate
CID 22141672

Frequently Asked Questions

What is the IUPAC name of [6-fluoro-7-(2-methylprop-2-enoyloxy)-4-(trifluoromethyl)dibenzothiophen-3-yl] 2-methylprop-2-enoate?
The IUPAC name of [6-fluoro-7-(2-methylprop-2-enoyloxy)-4-(trifluoromethyl)dibenzothiophen-3-yl] 2-methylprop-2-enoate (CID 170024758) is [6-fluoro-7-(2-methylprop-2-enoyloxy)-4-(trifluoromethyl)dibenzothiophen-3-yl] 2-methylprop-2-enoate.
What is the SMILES notation for [6-fluoro-7-(2-methylprop-2-enoyloxy)-4-(trifluoromethyl)dibenzothiophen-3-yl] 2-methylprop-2-enoate?
The canonical SMILES for [6-fluoro-7-(2-methylprop-2-enoyloxy)-4-(trifluoromethyl)dibenzothiophen-3-yl] 2-methylprop-2-enoate is C=C(C)C(=O)Oc1ccc2c(sc3c(C(F)(F)F)c(OC(=O)C(=C)C)ccc32)c1F.
What is the InChIKey of [6-fluoro-7-(2-methylprop-2-enoyloxy)-4-(trifluoromethyl)dibenzothiophen-3-yl] 2-methylprop-2-enoate?
The InChIKey is KLZDDSYYIXSLTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14F4O4S/c1-9(2)19(26)28-13-7-5-11-12-6-8-14(29-20(27)10(3)4)16(22)18(12)30-17(11)15(13)21(23,24)25/h5-8H,1,3H2,2,4H3.
What are the key properties of [6-fluoro-7-(2-methylprop-2-enoyloxy)-4-(trifluoromethyl)dibenzothiophen-3-yl] 2-methylprop-2-enoate?
[6-fluoro-7-(2-methylprop-2-enoyloxy)-4-(trifluoromethyl)dibenzothiophen-3-yl] 2-methylprop-2-enoate has a molecular weight of 438.40 g/mol, XLogP of 6.18, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [6-fluoro-7-(2-methylprop-2-enoyloxy)-4-(trifluoromethyl)dibenzothiophen-3-yl] 2-methylprop-2-enoate is sourced from PubChem (CID 170024758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).