[(3-bromo-6-isocyano-1-benzothiophen-2-yl)-difluoromethyl]phosphonic acid

C10H5BrF2NO3PS — CID 176640234

IUPAC[(3-bromo-6-isocyano-1-benzothiophen-2-yl)-difluoromethyl]phosphonic acid
SMILES[C-]#[N+]c1ccc2c(Br)c(C(F)(F)P(=O)(O)O)sc2c1
InChIInChI=1S/C10H5BrF2NO3PS/c1-14-5-2-3-6-7(4-5)19-9(8(6)11)10(12,13)18(15,16)17/h2-4H,(H2,15,16,17)
InChIKeyUHDDCQUHCMYRNK-UHFFFAOYSA-N
MW368.10 g/mol
LogP4.44
Rot. Bonds2

About [(3-bromo-6-isocyano-1-benzothiophen-2-yl)-difluoromethyl]phosphonic acid

[(3-bromo-6-isocyano-1-benzothiophen-2-yl)-difluoromethyl]phosphonic acid (PubChem CID 176640234) has the molecular formula C10H5BrF2NO3PS and a molecular weight of 368.10 g/mol. Its IUPAC name is [(3-bromo-6-isocyano-1-benzothiophen-2-yl)-difluoromethyl]phosphonic acid.

Molecular Properties

Compound Name[(3-bromo-6-isocyano-1-benzothiophen-2-yl)-difluoromethyl]phosphonic acid
PubChem CID176640234
Molecular FormulaC10H5BrF2NO3PS
Molecular Weight368.10 g/mol
Exact Mass366.89
IUPAC Name[(3-bromo-6-isocyano-1-benzothiophen-2-yl)-difluoromethyl]phosphonic acid
SMILES[C-]#[N+]c1ccc2c(Br)c(C(F)(F)P(=O)(O)O)sc2c1
InChIInChI=1S/C10H5BrF2NO3PS/c1-14-5-2-3-6-7(4-5)19-9(8(6)11)10(12,13)18(15,16)17/h2-4H,(H2,15,16,17)
InChIKeyUHDDCQUHCMYRNK-UHFFFAOYSA-N
XLogP4.44
TPSA61.89 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.10
LogP ≤ 54.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(3-bromo-6-isocyano-1-benzothiophen-2-yl)-difluoromethyl]phosphonic acid?
The IUPAC name of [(3-bromo-6-isocyano-1-benzothiophen-2-yl)-difluoromethyl]phosphonic acid (CID 176640234) is [(3-bromo-6-isocyano-1-benzothiophen-2-yl)-difluoromethyl]phosphonic acid.
What is the SMILES notation for [(3-bromo-6-isocyano-1-benzothiophen-2-yl)-difluoromethyl]phosphonic acid?
The canonical SMILES for [(3-bromo-6-isocyano-1-benzothiophen-2-yl)-difluoromethyl]phosphonic acid is [C-]#[N+]c1ccc2c(Br)c(C(F)(F)P(=O)(O)O)sc2c1.
What is the InChIKey of [(3-bromo-6-isocyano-1-benzothiophen-2-yl)-difluoromethyl]phosphonic acid?
The InChIKey is UHDDCQUHCMYRNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H5BrF2NO3PS/c1-14-5-2-3-6-7(4-5)19-9(8(6)11)10(12,13)18(15,16)17/h2-4H,(H2,15,16,17).
What are the key properties of [(3-bromo-6-isocyano-1-benzothiophen-2-yl)-difluoromethyl]phosphonic acid?
[(3-bromo-6-isocyano-1-benzothiophen-2-yl)-difluoromethyl]phosphonic acid has a molecular weight of 368.10 g/mol, XLogP of 4.44, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(3-bromo-6-isocyano-1-benzothiophen-2-yl)-difluoromethyl]phosphonic acid is sourced from PubChem (CID 176640234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).