[(5-bromo-2-methoxycarbonyl-1-benzothiophen-6-yl)-difluoromethyl]phosphonic acid

C11H8BrF2O5PS — CID 118344677

IUPAC[(5-bromo-2-methoxycarbonyl-1-benzothiophen-6-yl)-difluoromethyl]phosphonic acid
SMILESCOC(=O)c1cc2cc(Br)c(C(F)(F)P(=O)(O)O)cc2s1
InChIInChI=1S/C11H8BrF2O5PS/c1-19-10(15)9-3-5-2-7(12)6(4-8(5)21-9)11(13,14)20(16,17)18/h2-4H,1H3,(H2,16,17,18)
InChIKeyNIFCOLADCGONKJ-UHFFFAOYSA-N
MW401.12 g/mol
LogP3.68
Rot. Bonds3

About [(5-bromo-2-methoxycarbonyl-1-benzothiophen-6-yl)-difluoromethyl]phosphonic acid

[(5-bromo-2-methoxycarbonyl-1-benzothiophen-6-yl)-difluoromethyl]phosphonic acid (PubChem CID 118344677) has the molecular formula C11H8BrF2O5PS and a molecular weight of 401.12 g/mol. Its IUPAC name is [(5-bromo-2-methoxycarbonyl-1-benzothiophen-6-yl)-difluoromethyl]phosphonic acid.

Molecular Properties

Compound Name[(5-bromo-2-methoxycarbonyl-1-benzothiophen-6-yl)-difluoromethyl]phosphonic acid
PubChem CID118344677
Molecular FormulaC11H8BrF2O5PS
Molecular Weight401.12 g/mol
Exact Mass399.90
IUPAC Name[(5-bromo-2-methoxycarbonyl-1-benzothiophen-6-yl)-difluoromethyl]phosphonic acid
SMILESCOC(=O)c1cc2cc(Br)c(C(F)(F)P(=O)(O)O)cc2s1
InChIInChI=1S/C11H8BrF2O5PS/c1-19-10(15)9-3-5-2-7(12)6(4-8(5)21-9)11(13,14)20(16,17)18/h2-4H,1H3,(H2,16,17,18)
InChIKeyNIFCOLADCGONKJ-UHFFFAOYSA-N
XLogP3.68
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.12
LogP ≤ 53.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[(6-bromo-2-carbamoyl-1-benzothiophen-5-yl)-difluoromethyl]phosphonic acid
CID 118343178
methyl 5,6-difluoro-1-benzothiophene-2-carboxylate
CID 165347141
[(6-bromo-2-carbamoyl-1-benzothiophen-5-yl)-difluoromethyl]-iodophosphinic acid
CID 170423732
methyl 5-bromo-6-(methoxymethoxy)-1-benzothiophene-2-carboxylate
CID 135380507
methyl 5-(trifluoromethylsulfonyl)-1-benzothiophene-2-carboxylate
CID 90141281
methyl 5-[(2,2,2-trifluoroacetyl)amino]-1-benzothiophene-2-carboxylate
CID 90141265
methyl 5-fluoro-6-methoxy-1-benzothiophene-2-carboxylate
CID 162421029
methyl 5-[(2-bromo-2-methylpropanoyl)amino]-6-hydroxy-1-benzothiophene-2-carboxylate
CID 131984085
methyl 5-hydroxy-6-methoxy-1-benzothiophene-2-carboxylate
CID 131431329
[[2-bromo-4-[(2-methoxycarbonylphenyl)methyl]phenyl]-difluoromethyl]phosphonic acid
CID 91295352
methyl 4-(5-bromo-6-methyl-1-benzothiophen-2-yl)-4-oxobutanoate
CID 139531530
methyl 5-phenyl-1-benzothiophene-2-carboxylate
CID 19007392

Frequently Asked Questions

What is the IUPAC name of [(5-bromo-2-methoxycarbonyl-1-benzothiophen-6-yl)-difluoromethyl]phosphonic acid?
The IUPAC name of [(5-bromo-2-methoxycarbonyl-1-benzothiophen-6-yl)-difluoromethyl]phosphonic acid (CID 118344677) is [(5-bromo-2-methoxycarbonyl-1-benzothiophen-6-yl)-difluoromethyl]phosphonic acid.
What is the SMILES notation for [(5-bromo-2-methoxycarbonyl-1-benzothiophen-6-yl)-difluoromethyl]phosphonic acid?
The canonical SMILES for [(5-bromo-2-methoxycarbonyl-1-benzothiophen-6-yl)-difluoromethyl]phosphonic acid is COC(=O)c1cc2cc(Br)c(C(F)(F)P(=O)(O)O)cc2s1.
What is the InChIKey of [(5-bromo-2-methoxycarbonyl-1-benzothiophen-6-yl)-difluoromethyl]phosphonic acid?
The InChIKey is NIFCOLADCGONKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8BrF2O5PS/c1-19-10(15)9-3-5-2-7(12)6(4-8(5)21-9)11(13,14)20(16,17)18/h2-4H,1H3,(H2,16,17,18).
What are the key properties of [(5-bromo-2-methoxycarbonyl-1-benzothiophen-6-yl)-difluoromethyl]phosphonic acid?
[(5-bromo-2-methoxycarbonyl-1-benzothiophen-6-yl)-difluoromethyl]phosphonic acid has a molecular weight of 401.12 g/mol, XLogP of 3.68, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(5-bromo-2-methoxycarbonyl-1-benzothiophen-6-yl)-difluoromethyl]phosphonic acid is sourced from PubChem (CID 118344677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).