ethyl 3-[2-(bromomethyl)-4-fluoro-1-benzothiophen-7-yl]benzoate;tribromophosphane

C18H14Br4FO2PS — CID 87301781

IUPACethyl 3-[2-(bromomethyl)-4-fluoro-1-benzothiophen-7-yl]benzoate;tribromophosphane
SMILESBrP(Br)Br.CCOC(=O)c1cccc(-c2ccc(F)c3cc(CBr)sc23)c1
InChIInChI=1S/C18H14BrFO2S.Br3P/c1-2-22-18(21)12-5-3-4-11(8-12)14-6-7-16(20)15-9-13(10-19)23-17(14)15;1-4(2)3/h3-9H,2,10H2,1H3;
InChIKeyDYSVPBNJBWJRRD-UHFFFAOYSA-N
MW663.96 g/mol
LogP9.18
Rot. Bonds4

About ethyl 3-[2-(bromomethyl)-4-fluoro-1-benzothiophen-7-yl]benzoate;tribromophosphane

ethyl 3-[2-(bromomethyl)-4-fluoro-1-benzothiophen-7-yl]benzoate;tribromophosphane (PubChem CID 87301781) has the molecular formula C18H14Br4FO2PS and a molecular weight of 663.96 g/mol. Its IUPAC name is ethyl 3-[2-(bromomethyl)-4-fluoro-1-benzothiophen-7-yl]benzoate;tribromophosphane.

Molecular Properties

Compound Nameethyl 3-[2-(bromomethyl)-4-fluoro-1-benzothiophen-7-yl]benzoate;tribromophosphane
PubChem CID87301781
Molecular FormulaC18H14Br4FO2PS
Molecular Weight663.96 g/mol
Exact Mass659.72
IUPAC Nameethyl 3-[2-(bromomethyl)-4-fluoro-1-benzothiophen-7-yl]benzoate;tribromophosphane
SMILESBrP(Br)Br.CCOC(=O)c1cccc(-c2ccc(F)c3cc(CBr)sc23)c1
InChIInChI=1S/C18H14BrFO2S.Br3P/c1-2-22-18(21)12-5-3-4-11(8-12)14-6-7-16(20)15-9-13(10-19)23-17(14)15;1-4(2)3/h3-9H,2,10H2,1H3;
InChIKeyDYSVPBNJBWJRRD-UHFFFAOYSA-N
XLogP9.18
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500663.96
LogP ≤ 59.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

ethyl 3-[4-fluoro-2-[[3-(trifluoromethyl)phenyl]methyl]-1-benzothiophen-7-yl]benzoate
CID 67184725
(7-bromo-4-fluoro-1-benzothiophen-2-yl)methanol;ethyl 3-fluoro-5-[4-fluoro-2-(hydroxymethyl)-1-benzothiophen-7-yl]benzoate
CID 162065630
ethyl 3-[2-[[3-(trifluoromethyl)phenyl]methyl]-1-benzothiophen-4-yl]benzoate;tribromophosphane
CID 87302058
ethyl 3-[2-[(3-chloro-5-fluorophenyl)methyl]-4-fluoro-1-benzothiophen-7-yl]-4-fluorobenzoate
CID 67184707
ethyl 3-(2-bromophenyl)benzoate
CID 58730981
ethyl 3-(2-methylphenyl)benzoate
CID 161279352
diethyl benzene-1,3-dicarboxylate
CID 12491
ethyl 1-(3,4-difluorophenyl)-4-(3-ethoxycarbonylphenyl)pyrazole-3-carboxylate
CID 89464679
ethyl 3-(4-ethoxycarbonylphenyl)benzoate
CID 10859487
ethyl 3-[2-[(3-methylsulfonylphenyl)methyl]-1-benzothiophen-7-yl]benzoate
CID 67185788
ethane;ethylbenzene;ethyl 3-[2-(5-chloro-2-methylphenyl)phenyl]benzoate
CID 142890256
ethyl 3-thiophen-2-ylbenzoate
CID 162653930

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[2-(bromomethyl)-4-fluoro-1-benzothiophen-7-yl]benzoate;tribromophosphane?
The IUPAC name of ethyl 3-[2-(bromomethyl)-4-fluoro-1-benzothiophen-7-yl]benzoate;tribromophosphane (CID 87301781) is ethyl 3-[2-(bromomethyl)-4-fluoro-1-benzothiophen-7-yl]benzoate;tribromophosphane.
What is the SMILES notation for ethyl 3-[2-(bromomethyl)-4-fluoro-1-benzothiophen-7-yl]benzoate;tribromophosphane?
The canonical SMILES for ethyl 3-[2-(bromomethyl)-4-fluoro-1-benzothiophen-7-yl]benzoate;tribromophosphane is BrP(Br)Br.CCOC(=O)c1cccc(-c2ccc(F)c3cc(CBr)sc23)c1.
What is the InChIKey of ethyl 3-[2-(bromomethyl)-4-fluoro-1-benzothiophen-7-yl]benzoate;tribromophosphane?
The InChIKey is DYSVPBNJBWJRRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14BrFO2S.Br3P/c1-2-22-18(21)12-5-3-4-11(8-12)14-6-7-16(20)15-9-13(10-19)23-17(14)15;1-4(2)3/h3-9H,2,10H2,1H3;.
What are the key properties of ethyl 3-[2-(bromomethyl)-4-fluoro-1-benzothiophen-7-yl]benzoate;tribromophosphane?
ethyl 3-[2-(bromomethyl)-4-fluoro-1-benzothiophen-7-yl]benzoate;tribromophosphane has a molecular weight of 663.96 g/mol, XLogP of 9.18, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[2-(bromomethyl)-4-fluoro-1-benzothiophen-7-yl]benzoate;tribromophosphane is sourced from PubChem (CID 87301781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).