ethyl 3-[2-[[3-(trifluoromethyl)phenyl]methyl]-1-benzothiophen-4-yl]benzoate;tribromophosphane

C25H19Br3F3O2PS — CID 87302058

IUPACethyl 3-[2-[[3-(trifluoromethyl)phenyl]methyl]-1-benzothiophen-4-yl]benzoate;tribromophosphane
SMILESBrP(Br)Br.CCOC(=O)c1cccc(-c2cccc3sc(Cc4cccc(C(F)(F)F)c4)cc23)c1
InChIInChI=1S/C25H19F3O2S.Br3P/c1-2-30-24(29)18-8-4-7-17(14-18)21-10-5-11-23-22(21)15-20(31-23)13-16-6-3-9-19(12-16)25(26,27)28;1-4(2)3/h3-12,14-15H,2,13H2,1H3;
InChIKeyZWJPMIOKYWDXPE-UHFFFAOYSA-N
MW711.17 g/mol
LogP10.75
Rot. Bonds5

About ethyl 3-[2-[[3-(trifluoromethyl)phenyl]methyl]-1-benzothiophen-4-yl]benzoate;tribromophosphane

ethyl 3-[2-[[3-(trifluoromethyl)phenyl]methyl]-1-benzothiophen-4-yl]benzoate;tribromophosphane (PubChem CID 87302058) has the molecular formula C25H19Br3F3O2PS and a molecular weight of 711.17 g/mol. Its IUPAC name is ethyl 3-[2-[[3-(trifluoromethyl)phenyl]methyl]-1-benzothiophen-4-yl]benzoate;tribromophosphane.

Molecular Properties

Compound Nameethyl 3-[2-[[3-(trifluoromethyl)phenyl]methyl]-1-benzothiophen-4-yl]benzoate;tribromophosphane
PubChem CID87302058
Molecular FormulaC25H19Br3F3O2PS
Molecular Weight711.17 g/mol
Exact Mass707.83
IUPAC Nameethyl 3-[2-[[3-(trifluoromethyl)phenyl]methyl]-1-benzothiophen-4-yl]benzoate;tribromophosphane
SMILESBrP(Br)Br.CCOC(=O)c1cccc(-c2cccc3sc(Cc4cccc(C(F)(F)F)c4)cc23)c1
InChIInChI=1S/C25H19F3O2S.Br3P/c1-2-30-24(29)18-8-4-7-17(14-18)21-10-5-11-23-22(21)15-20(31-23)13-16-6-3-9-19(12-16)25(26,27)28;1-4(2)3/h3-12,14-15H,2,13H2,1H3;
InChIKeyZWJPMIOKYWDXPE-UHFFFAOYSA-N
XLogP10.75
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500711.17
LogP ≤ 510.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[2-[[3-(trifluoromethyl)phenyl]methyl]-1-benzothiophen-4-yl]benzoate;tribromophosphane?
The IUPAC name of ethyl 3-[2-[[3-(trifluoromethyl)phenyl]methyl]-1-benzothiophen-4-yl]benzoate;tribromophosphane (CID 87302058) is ethyl 3-[2-[[3-(trifluoromethyl)phenyl]methyl]-1-benzothiophen-4-yl]benzoate;tribromophosphane.
What is the SMILES notation for ethyl 3-[2-[[3-(trifluoromethyl)phenyl]methyl]-1-benzothiophen-4-yl]benzoate;tribromophosphane?
The canonical SMILES for ethyl 3-[2-[[3-(trifluoromethyl)phenyl]methyl]-1-benzothiophen-4-yl]benzoate;tribromophosphane is BrP(Br)Br.CCOC(=O)c1cccc(-c2cccc3sc(Cc4cccc(C(F)(F)F)c4)cc23)c1.
What is the InChIKey of ethyl 3-[2-[[3-(trifluoromethyl)phenyl]methyl]-1-benzothiophen-4-yl]benzoate;tribromophosphane?
The InChIKey is ZWJPMIOKYWDXPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19F3O2S.Br3P/c1-2-30-24(29)18-8-4-7-17(14-18)21-10-5-11-23-22(21)15-20(31-23)13-16-6-3-9-19(12-16)25(26,27)28;1-4(2)3/h3-12,14-15H,2,13H2,1H3;.
What are the key properties of ethyl 3-[2-[[3-(trifluoromethyl)phenyl]methyl]-1-benzothiophen-4-yl]benzoate;tribromophosphane?
ethyl 3-[2-[[3-(trifluoromethyl)phenyl]methyl]-1-benzothiophen-4-yl]benzoate;tribromophosphane has a molecular weight of 711.17 g/mol, XLogP of 10.75, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[2-[[3-(trifluoromethyl)phenyl]methyl]-1-benzothiophen-4-yl]benzoate;tribromophosphane is sourced from PubChem (CID 87302058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).