[7-(2-methylprop-2-enoyloxy)-4,6-bis(trifluoromethoxy)dibenzothiophen-3-yl] 2-methylprop-2-enoate

C22H14F6O6S — CID 170021571

IUPAC[7-(2-methylprop-2-enoyloxy)-4,6-bis(trifluoromethoxy)dibenzothiophen-3-yl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)Oc1ccc2c(sc3c(OC(F)(F)F)c(OC(=O)C(=C)C)ccc32)c1OC(F)(F)F
InChIInChI=1S/C22H14F6O6S/c1-9(2)19(29)31-13-7-5-11-12-6-8-14(32-20(30)10(3)4)16(34-22(26,27)28)18(12)35-17(11)15(13)33-21(23,24)25/h5-8H,1,3H2,2,4H3
InChIKeyUQOVJIDYOIQLKC-UHFFFAOYSA-N
MW520.40 g/mol
LogP6.81
Rot. Bonds6

About [7-(2-methylprop-2-enoyloxy)-4,6-bis(trifluoromethoxy)dibenzothiophen-3-yl] 2-methylprop-2-enoate

[7-(2-methylprop-2-enoyloxy)-4,6-bis(trifluoromethoxy)dibenzothiophen-3-yl] 2-methylprop-2-enoate (PubChem CID 170021571) has the molecular formula C22H14F6O6S and a molecular weight of 520.40 g/mol. Its IUPAC name is [7-(2-methylprop-2-enoyloxy)-4,6-bis(trifluoromethoxy)dibenzothiophen-3-yl] 2-methylprop-2-enoate.

Molecular Properties

Compound Name[7-(2-methylprop-2-enoyloxy)-4,6-bis(trifluoromethoxy)dibenzothiophen-3-yl] 2-methylprop-2-enoate
PubChem CID170021571
Molecular FormulaC22H14F6O6S
Molecular Weight520.40 g/mol
Exact Mass520.04
IUPAC Name[7-(2-methylprop-2-enoyloxy)-4,6-bis(trifluoromethoxy)dibenzothiophen-3-yl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)Oc1ccc2c(sc3c(OC(F)(F)F)c(OC(=O)C(=C)C)ccc32)c1OC(F)(F)F
InChIInChI=1S/C22H14F6O6S/c1-9(2)19(29)31-13-7-5-11-12-6-8-14(32-20(30)10(3)4)16(34-22(26,27)28)18(12)35-17(11)15(13)33-21(23,24)25/h5-8H,1,3H2,2,4H3
InChIKeyUQOVJIDYOIQLKC-UHFFFAOYSA-N
XLogP6.81
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.40
LogP ≤ 56.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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

[7-(2-methylprop-2-enoyloxy)-6-(trifluoromethoxy)dibenzothiophen-3-yl] 2-methylprop-2-enoate
CID 170020861
3-[4-methoxy-7-(2-methylprop-2-enoyloxy)-6-(trifluoromethoxy)dibenzothiophen-3-yl]propyl 2-methylprop-2-enoate
CID 170021471
3-[4-[7-(2-methylprop-2-enoyloxy)-6-(trifluoromethoxy)dibenzothiophen-3-yl]phenyl]propyl 2-methylprop-2-enoate
CID 170022700
[6-fluoro-7-(2-methylprop-2-enoyloxy)-4-(trifluoromethyl)dibenzothiophen-3-yl] 2-methylprop-2-enoate
CID 170024758
(4,6-dimethoxy-7-propanoyloxydibenzothiophen-3-yl) 2-methylprop-2-enoate
CID 170024961
[4-[4-methoxy-7-(2-methylprop-2-enoyloxy)-6-(trifluoromethyl)dibenzothiophen-3-yl]phenyl] 2-methylprop-2-enoate
CID 170022636
3-[4,6-dimethoxy-7-(2-methylprop-2-enoyloxy)dibenzothiophen-3-yl]propyl 2-methylprop-2-enoate
CID 170021269
3-[4-[6-methoxy-7-(2-methylprop-2-enoyloxy)-4-(trifluoromethyl)dibenzothiophen-3-yl]phenyl]propyl 2-methylprop-2-enoate
CID 170022438
3-hydroxy-4-(2-methylprop-2-enoyloxy)benzoic acid
CID 139746465
(4-chloronaphthalen-1-yl) 2-methylprop-2-enoate
CID 13195611
[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
3-[7-(2-methylprop-2-enoyloxy)-4-(trifluoromethyl)dibenzothiophen-3-yl]propyl 2-methylprop-2-enoate
CID 170020858

Frequently Asked Questions

What is the IUPAC name of [7-(2-methylprop-2-enoyloxy)-4,6-bis(trifluoromethoxy)dibenzothiophen-3-yl] 2-methylprop-2-enoate?
The IUPAC name of [7-(2-methylprop-2-enoyloxy)-4,6-bis(trifluoromethoxy)dibenzothiophen-3-yl] 2-methylprop-2-enoate (CID 170021571) is [7-(2-methylprop-2-enoyloxy)-4,6-bis(trifluoromethoxy)dibenzothiophen-3-yl] 2-methylprop-2-enoate.
What is the SMILES notation for [7-(2-methylprop-2-enoyloxy)-4,6-bis(trifluoromethoxy)dibenzothiophen-3-yl] 2-methylprop-2-enoate?
The canonical SMILES for [7-(2-methylprop-2-enoyloxy)-4,6-bis(trifluoromethoxy)dibenzothiophen-3-yl] 2-methylprop-2-enoate is C=C(C)C(=O)Oc1ccc2c(sc3c(OC(F)(F)F)c(OC(=O)C(=C)C)ccc32)c1OC(F)(F)F.
What is the InChIKey of [7-(2-methylprop-2-enoyloxy)-4,6-bis(trifluoromethoxy)dibenzothiophen-3-yl] 2-methylprop-2-enoate?
The InChIKey is UQOVJIDYOIQLKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H14F6O6S/c1-9(2)19(29)31-13-7-5-11-12-6-8-14(32-20(30)10(3)4)16(34-22(26,27)28)18(12)35-17(11)15(13)33-21(23,24)25/h5-8H,1,3H2,2,4H3.
What are the key properties of [7-(2-methylprop-2-enoyloxy)-4,6-bis(trifluoromethoxy)dibenzothiophen-3-yl] 2-methylprop-2-enoate?
[7-(2-methylprop-2-enoyloxy)-4,6-bis(trifluoromethoxy)dibenzothiophen-3-yl] 2-methylprop-2-enoate has a molecular weight of 520.40 g/mol, XLogP of 6.81, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [7-(2-methylprop-2-enoyloxy)-4,6-bis(trifluoromethoxy)dibenzothiophen-3-yl] 2-methylprop-2-enoate is sourced from PubChem (CID 170021571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).