5-bromo-6-[difluoro(phosphono)methyl]-1-benzothiophene-2-carboxylic acid

C10H6BrF2O5PS — CID 118344678

IUPAC5-bromo-6-[difluoro(phosphono)methyl]-1-benzothiophene-2-carboxylic acid
SMILESO=C(O)c1cc2cc(Br)c(C(F)(F)P(=O)(O)O)cc2s1
InChIInChI=1S/C10H6BrF2O5PS/c11-6-1-4-2-8(9(14)15)20-7(4)3-5(6)10(12,13)19(16,17)18/h1-3H,(H,14,15)(H2,16,17,18)
InChIKeyNVKUMOGTOCQWSD-UHFFFAOYSA-N
MW387.09 g/mol
LogP3.59
Rot. Bonds3

About 5-bromo-6-[difluoro(phosphono)methyl]-1-benzothiophene-2-carboxylic acid

5-bromo-6-[difluoro(phosphono)methyl]-1-benzothiophene-2-carboxylic acid (PubChem CID 118344678) has the molecular formula C10H6BrF2O5PS and a molecular weight of 387.09 g/mol. Its IUPAC name is 5-bromo-6-[difluoro(phosphono)methyl]-1-benzothiophene-2-carboxylic acid.

Molecular Properties

Compound Name5-bromo-6-[difluoro(phosphono)methyl]-1-benzothiophene-2-carboxylic acid
PubChem CID118344678
Molecular FormulaC10H6BrF2O5PS
Molecular Weight387.09 g/mol
Exact Mass385.88
IUPAC Name5-bromo-6-[difluoro(phosphono)methyl]-1-benzothiophene-2-carboxylic acid
SMILESO=C(O)c1cc2cc(Br)c(C(F)(F)P(=O)(O)O)cc2s1
InChIInChI=1S/C10H6BrF2O5PS/c11-6-1-4-2-8(9(14)15)20-7(4)3-5(6)10(12,13)19(16,17)18/h1-3H,(H,14,15)(H2,16,17,18)
InChIKeyNVKUMOGTOCQWSD-UHFFFAOYSA-N
XLogP3.59
TPSA94.83 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.09
LogP ≤ 53.59
H-Bond Donors ≤ 53
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 5-bromo-6-[difluoro(phosphono)methyl]-1-benzothiophene-2-carboxylic acid?
The IUPAC name of 5-bromo-6-[difluoro(phosphono)methyl]-1-benzothiophene-2-carboxylic acid (CID 118344678) is 5-bromo-6-[difluoro(phosphono)methyl]-1-benzothiophene-2-carboxylic acid.
What is the SMILES notation for 5-bromo-6-[difluoro(phosphono)methyl]-1-benzothiophene-2-carboxylic acid?
The canonical SMILES for 5-bromo-6-[difluoro(phosphono)methyl]-1-benzothiophene-2-carboxylic acid is O=C(O)c1cc2cc(Br)c(C(F)(F)P(=O)(O)O)cc2s1.
What is the InChIKey of 5-bromo-6-[difluoro(phosphono)methyl]-1-benzothiophene-2-carboxylic acid?
The InChIKey is NVKUMOGTOCQWSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H6BrF2O5PS/c11-6-1-4-2-8(9(14)15)20-7(4)3-5(6)10(12,13)19(16,17)18/h1-3H,(H,14,15)(H2,16,17,18).
What are the key properties of 5-bromo-6-[difluoro(phosphono)methyl]-1-benzothiophene-2-carboxylic acid?
5-bromo-6-[difluoro(phosphono)methyl]-1-benzothiophene-2-carboxylic acid has a molecular weight of 387.09 g/mol, XLogP of 3.59, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-6-[difluoro(phosphono)methyl]-1-benzothiophene-2-carboxylic acid is sourced from PubChem (CID 118344678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).