[(3R)-1,1-difluoro-3,4-dihexoxybutyl]phosphonic acid

C16H33F2O5P — CID 102506222

IUPAC[(3R)-1,1-difluoro-3,4-dihexoxybutyl]phosphonic acid
SMILESCCCCCCOC[C@@H](CC(F)(F)P(=O)(O)O)OCCCCCC
InChIInChI=1S/C16H33F2O5P/c1-3-5-7-9-11-22-14-15(23-12-10-8-6-4-2)13-16(17,18)24(19,20)21/h15H,3-14H2,1-2H3,(H2,19,20,21)/t15-/m1/s1
InChIKeyBHSPLSNVNPCXBW-OAHLLOKOSA-N
MW374.41 g/mol
LogP4.71
Rot. Bonds16

About [(3R)-1,1-difluoro-3,4-dihexoxybutyl]phosphonic acid

[(3R)-1,1-difluoro-3,4-dihexoxybutyl]phosphonic acid (PubChem CID 102506222) has the molecular formula C16H33F2O5P and a molecular weight of 374.41 g/mol. Its IUPAC name is [(3R)-1,1-difluoro-3,4-dihexoxybutyl]phosphonic acid.

Molecular Properties

Compound Name[(3R)-1,1-difluoro-3,4-dihexoxybutyl]phosphonic acid
PubChem CID102506222
Molecular FormulaC16H33F2O5P
Molecular Weight374.41 g/mol
Exact Mass374.20
IUPAC Name[(3R)-1,1-difluoro-3,4-dihexoxybutyl]phosphonic acid
SMILESCCCCCCOC[C@@H](CC(F)(F)P(=O)(O)O)OCCCCCC
InChIInChI=1S/C16H33F2O5P/c1-3-5-7-9-11-22-14-15(23-12-10-8-6-4-2)13-16(17,18)24(19,20)21/h15H,3-14H2,1-2H3,(H2,19,20,21)/t15-/m1/s1
InChIKeyBHSPLSNVNPCXBW-OAHLLOKOSA-N
XLogP4.71
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds16
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.41
LogP ≤ 54.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(3R)-1,1-difluoro-3,4-dihexoxybutyl]phosphonic acid?
The IUPAC name of [(3R)-1,1-difluoro-3,4-dihexoxybutyl]phosphonic acid (CID 102506222) is [(3R)-1,1-difluoro-3,4-dihexoxybutyl]phosphonic acid.
What is the SMILES notation for [(3R)-1,1-difluoro-3,4-dihexoxybutyl]phosphonic acid?
The canonical SMILES for [(3R)-1,1-difluoro-3,4-dihexoxybutyl]phosphonic acid is CCCCCCOC[C@@H](CC(F)(F)P(=O)(O)O)OCCCCCC.
What is the InChIKey of [(3R)-1,1-difluoro-3,4-dihexoxybutyl]phosphonic acid?
The InChIKey is BHSPLSNVNPCXBW-OAHLLOKOSA-N. The full InChI is InChI=1S/C16H33F2O5P/c1-3-5-7-9-11-22-14-15(23-12-10-8-6-4-2)13-16(17,18)24(19,20)21/h15H,3-14H2,1-2H3,(H2,19,20,21)/t15-/m1/s1.
What are the key properties of [(3R)-1,1-difluoro-3,4-dihexoxybutyl]phosphonic acid?
[(3R)-1,1-difluoro-3,4-dihexoxybutyl]phosphonic acid has a molecular weight of 374.41 g/mol, XLogP of 4.71, 16 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-1,1-difluoro-3,4-dihexoxybutyl]phosphonic acid is sourced from PubChem (CID 102506222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).