prop-2-enyl 5-[(R)-dichlorophosphoryl(fluoro)methyl]-1-benzothiophene-2-carboxylate

C13H10Cl2FO3PS — CID 168981246

IUPACprop-2-enyl 5-[(R)-dichlorophosphoryl(fluoro)methyl]-1-benzothiophene-2-carboxylate
SMILESC=CCOC(=O)c1cc2cc([C@H](F)P(=O)(Cl)Cl)ccc2s1
InChIInChI=1S/C13H10Cl2FO3PS/c1-2-5-19-13(17)11-7-9-6-8(3-4-10(9)21-11)12(16)20(14,15)18/h2-4,6-7,12H,1,5H2/t12-/m1/s1
InChIKeyZXZLSKATSPJNLD-GFCCVEGCSA-N
MW367.17 g/mol
LogP5.88
Rot. Bonds5

About prop-2-enyl 5-[(R)-dichlorophosphoryl(fluoro)methyl]-1-benzothiophene-2-carboxylate

prop-2-enyl 5-[(R)-dichlorophosphoryl(fluoro)methyl]-1-benzothiophene-2-carboxylate (PubChem CID 168981246) has the molecular formula C13H10Cl2FO3PS and a molecular weight of 367.17 g/mol. Its IUPAC name is prop-2-enyl 5-[(R)-dichlorophosphoryl(fluoro)methyl]-1-benzothiophene-2-carboxylate.

Molecular Properties

Compound Nameprop-2-enyl 5-[(R)-dichlorophosphoryl(fluoro)methyl]-1-benzothiophene-2-carboxylate
PubChem CID168981246
Molecular FormulaC13H10Cl2FO3PS
Molecular Weight367.17 g/mol
Exact Mass365.94
IUPAC Nameprop-2-enyl 5-[(R)-dichlorophosphoryl(fluoro)methyl]-1-benzothiophene-2-carboxylate
SMILESC=CCOC(=O)c1cc2cc([C@H](F)P(=O)(Cl)Cl)ccc2s1
InChIInChI=1S/C13H10Cl2FO3PS/c1-2-5-19-13(17)11-7-9-6-8(3-4-10(9)21-11)12(16)20(14,15)18/h2-4,6-7,12H,1,5H2/t12-/m1/s1
InChIKeyZXZLSKATSPJNLD-GFCCVEGCSA-N
XLogP5.88
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500367.17
LogP ≤ 55.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

prop-2-enyl 5-[(R)-diethoxyphosphoryl(fluoro)methyl]-1-benzothiophene-2-carboxylate
CID 168982340
prop-2-enyl 5-prop-2-enoxy-1-benzothiophene-2-carboxylate
CID 13452866
prop-2-enyl 5-[fluoro-[[[(2S)-1-oxo-1-(3,3,3-trifluoropropoxy)propan-2-yl]amino]-phenoxyphosphoryl]methyl]-1-benzothiophene-2-carboxylate
CID 168981709
5-[(R)-diethoxyphosphoryl(fluoro)methyl]-1-benzothiophene-2-carboxylic acid
CID 168982531
5-[(R)-bis(propan-2-yloxycarbonyloxymethoxy)phosphoryl-fluoromethyl]-1-benzothiophene-2-carboxylic acid
CID 168981027
prop-2-enyl 5-[bis[(1-oxo-1-propan-2-yloxypropan-2-yl)amino]phosphanylmethyl]-1-benzothiophene-2-carboxylate
CID 168980580
[(R)-fluoro-[2-[2,3,5,6-tetrafluoro-4-[(2S)-2-methylbutyl]phenoxy]carbonyl-1-benzothiophen-5-yl]methyl]phosphonic acid
CID 178108729
prop-2-enyl 5-[[[[(2S)-1-[(2R)-butan-2-yl]oxy-1-oxopropan-2-yl]amino]-phenoxyphosphoryl]methyl]-1-benzothiophene-2-carboxylate
CID 170038415
ethyl 5-fluoro-1-benzothiophene-2-carboxylate
CID 23261724
ethenyl 6-(2-amino-1-fluoro-2-oxoethyl)-1-benzothiophene-2-carboxylate
CID 143517128
ethyl 5-[[4-(prop-2-enylsulfamoyl)benzoyl]amino]-1-benzothiophene-2-carboxylate
CID 55627058
(2,3,4,5,6-pentafluorophenyl) 5-[(R)-fluoro-[[[(2S)-1-oxo-1-propoxypropan-2-yl]amino]-phenoxyphosphoryl]methyl]-1-benzothiophene-2-carboxylate
CID 176805420

Frequently Asked Questions

What is the IUPAC name of prop-2-enyl 5-[(R)-dichlorophosphoryl(fluoro)methyl]-1-benzothiophene-2-carboxylate?
The IUPAC name of prop-2-enyl 5-[(R)-dichlorophosphoryl(fluoro)methyl]-1-benzothiophene-2-carboxylate (CID 168981246) is prop-2-enyl 5-[(R)-dichlorophosphoryl(fluoro)methyl]-1-benzothiophene-2-carboxylate.
What is the SMILES notation for prop-2-enyl 5-[(R)-dichlorophosphoryl(fluoro)methyl]-1-benzothiophene-2-carboxylate?
The canonical SMILES for prop-2-enyl 5-[(R)-dichlorophosphoryl(fluoro)methyl]-1-benzothiophene-2-carboxylate is C=CCOC(=O)c1cc2cc([C@H](F)P(=O)(Cl)Cl)ccc2s1.
What is the InChIKey of prop-2-enyl 5-[(R)-dichlorophosphoryl(fluoro)methyl]-1-benzothiophene-2-carboxylate?
The InChIKey is ZXZLSKATSPJNLD-GFCCVEGCSA-N. The full InChI is InChI=1S/C13H10Cl2FO3PS/c1-2-5-19-13(17)11-7-9-6-8(3-4-10(9)21-11)12(16)20(14,15)18/h2-4,6-7,12H,1,5H2/t12-/m1/s1.
What are the key properties of prop-2-enyl 5-[(R)-dichlorophosphoryl(fluoro)methyl]-1-benzothiophene-2-carboxylate?
prop-2-enyl 5-[(R)-dichlorophosphoryl(fluoro)methyl]-1-benzothiophene-2-carboxylate has a molecular weight of 367.17 g/mol, XLogP of 5.88, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl 5-[(R)-dichlorophosphoryl(fluoro)methyl]-1-benzothiophene-2-carboxylate is sourced from PubChem (CID 168981246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).