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

C10H7BrClF2O3PS — CID 118343191

IUPAC[[6-bromo-2-(chloromethyl)-1-benzothiophen-5-yl]-difluoromethyl]phosphonic acid
SMILESO=P(O)(O)C(F)(F)c1cc2cc(CCl)sc2cc1Br
InChIInChI=1S/C10H7BrClF2O3PS/c11-8-3-9-5(1-6(4-12)19-9)2-7(8)10(13,14)18(15,16)17/h1-3H,4H2,(H2,15,16,17)
InChIKeyDDWFBODVEVZGII-UHFFFAOYSA-N
MW391.56 g/mol
LogP4.63
Rot. Bonds3

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

[[6-bromo-2-(chloromethyl)-1-benzothiophen-5-yl]-difluoromethyl]phosphonic acid (PubChem CID 118343191) has the molecular formula C10H7BrClF2O3PS and a molecular weight of 391.56 g/mol. Its IUPAC name is [[6-bromo-2-(chloromethyl)-1-benzothiophen-5-yl]-difluoromethyl]phosphonic acid.

Molecular Properties

Compound Name[[6-bromo-2-(chloromethyl)-1-benzothiophen-5-yl]-difluoromethyl]phosphonic acid
PubChem CID118343191
Molecular FormulaC10H7BrClF2O3PS
Molecular Weight391.56 g/mol
Exact Mass389.87
IUPAC Name[[6-bromo-2-(chloromethyl)-1-benzothiophen-5-yl]-difluoromethyl]phosphonic acid
SMILESO=P(O)(O)C(F)(F)c1cc2cc(CCl)sc2cc1Br
InChIInChI=1S/C10H7BrClF2O3PS/c11-8-3-9-5(1-6(4-12)19-9)2-7(8)10(13,14)18(15,16)17/h1-3H,4H2,(H2,15,16,17)
InChIKeyDDWFBODVEVZGII-UHFFFAOYSA-N
XLogP4.63
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.56
LogP ≤ 54.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [[6-bromo-2-(chloromethyl)-1-benzothiophen-5-yl]-difluoromethyl]phosphonic acid?
The IUPAC name of [[6-bromo-2-(chloromethyl)-1-benzothiophen-5-yl]-difluoromethyl]phosphonic acid (CID 118343191) is [[6-bromo-2-(chloromethyl)-1-benzothiophen-5-yl]-difluoromethyl]phosphonic acid.
What is the SMILES notation for [[6-bromo-2-(chloromethyl)-1-benzothiophen-5-yl]-difluoromethyl]phosphonic acid?
The canonical SMILES for [[6-bromo-2-(chloromethyl)-1-benzothiophen-5-yl]-difluoromethyl]phosphonic acid is O=P(O)(O)C(F)(F)c1cc2cc(CCl)sc2cc1Br.
What is the InChIKey of [[6-bromo-2-(chloromethyl)-1-benzothiophen-5-yl]-difluoromethyl]phosphonic acid?
The InChIKey is DDWFBODVEVZGII-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7BrClF2O3PS/c11-8-3-9-5(1-6(4-12)19-9)2-7(8)10(13,14)18(15,16)17/h1-3H,4H2,(H2,15,16,17).
What are the key properties of [[6-bromo-2-(chloromethyl)-1-benzothiophen-5-yl]-difluoromethyl]phosphonic acid?
[[6-bromo-2-(chloromethyl)-1-benzothiophen-5-yl]-difluoromethyl]phosphonic acid has a molecular weight of 391.56 g/mol, XLogP of 4.63, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [[6-bromo-2-(chloromethyl)-1-benzothiophen-5-yl]-difluoromethyl]phosphonic acid is sourced from PubChem (CID 118343191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).