[[3-[difluoro(phosphono)methyl]-5-methylphenyl]-difluoromethyl]phosphonic acid

C9H10F4O6P2 — CID 10736698

IUPAC[[3-[difluoro(phosphono)methyl]-5-methylphenyl]-difluoromethyl]phosphonic acid
SMILESCc1cc(C(F)(F)P(=O)(O)O)cc(C(F)(F)P(=O)(O)O)c1
InChIInChI=1S/C9H10F4O6P2/c1-5-2-6(8(10,11)20(14,15)16)4-7(3-5)9(12,13)21(17,18)19/h2-4H,1H3,(H2,14,15,16)(H2,17,18,19)
InChIKeyTUJSXBBTDAENOW-UHFFFAOYSA-N
MW352.11 g/mol
LogP2.45
Rot. Bonds4

About [[3-[difluoro(phosphono)methyl]-5-methylphenyl]-difluoromethyl]phosphonic acid

[[3-[difluoro(phosphono)methyl]-5-methylphenyl]-difluoromethyl]phosphonic acid (PubChem CID 10736698) has the molecular formula C9H10F4O6P2 and a molecular weight of 352.11 g/mol. Its IUPAC name is [[3-[difluoro(phosphono)methyl]-5-methylphenyl]-difluoromethyl]phosphonic acid.

Molecular Properties

Compound Name[[3-[difluoro(phosphono)methyl]-5-methylphenyl]-difluoromethyl]phosphonic acid
PubChem CID10736698
Molecular FormulaC9H10F4O6P2
Molecular Weight352.11 g/mol
Exact Mass351.99
IUPAC Name[[3-[difluoro(phosphono)methyl]-5-methylphenyl]-difluoromethyl]phosphonic acid
SMILESCc1cc(C(F)(F)P(=O)(O)O)cc(C(F)(F)P(=O)(O)O)c1
InChIInChI=1S/C9H10F4O6P2/c1-5-2-6(8(10,11)20(14,15)16)4-7(3-5)9(12,13)21(17,18)19/h2-4H,1H3,(H2,14,15,16)(H2,17,18,19)
InChIKeyTUJSXBBTDAENOW-UHFFFAOYSA-N
XLogP2.45
TPSA115.06 Ų
H-Bond Donors4
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.11
LogP ≤ 52.45
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [[3-[difluoro(phosphono)methyl]-5-methylphenyl]-difluoromethyl]phosphonic acid?
The IUPAC name of [[3-[difluoro(phosphono)methyl]-5-methylphenyl]-difluoromethyl]phosphonic acid (CID 10736698) is [[3-[difluoro(phosphono)methyl]-5-methylphenyl]-difluoromethyl]phosphonic acid.
What is the SMILES notation for [[3-[difluoro(phosphono)methyl]-5-methylphenyl]-difluoromethyl]phosphonic acid?
The canonical SMILES for [[3-[difluoro(phosphono)methyl]-5-methylphenyl]-difluoromethyl]phosphonic acid is Cc1cc(C(F)(F)P(=O)(O)O)cc(C(F)(F)P(=O)(O)O)c1.
What is the InChIKey of [[3-[difluoro(phosphono)methyl]-5-methylphenyl]-difluoromethyl]phosphonic acid?
The InChIKey is TUJSXBBTDAENOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10F4O6P2/c1-5-2-6(8(10,11)20(14,15)16)4-7(3-5)9(12,13)21(17,18)19/h2-4H,1H3,(H2,14,15,16)(H2,17,18,19).
What are the key properties of [[3-[difluoro(phosphono)methyl]-5-methylphenyl]-difluoromethyl]phosphonic acid?
[[3-[difluoro(phosphono)methyl]-5-methylphenyl]-difluoromethyl]phosphonic acid has a molecular weight of 352.11 g/mol, XLogP of 2.45, 4 rotatable bonds, 4 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [[3-[difluoro(phosphono)methyl]-5-methylphenyl]-difluoromethyl]phosphonic acid is sourced from PubChem (CID 10736698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).