(3,3-difluoro-2-oxoheptyl) dihydrogen phosphate

C7H13F2O5P — CID 175397568

IUPAC(3,3-difluoro-2-oxoheptyl) dihydrogen phosphate
SMILESCCCCC(F)(F)C(=O)COP(=O)(O)O
InChIInChI=1S/C7H13F2O5P/c1-2-3-4-7(8,9)6(10)5-14-15(11,12)13/h2-5H2,1H3,(H2,11,12,13)
InChIKeyRWSKQSWTCJJCIU-UHFFFAOYSA-N
MW246.15 g/mol
LogP1.49
Rot. Bonds7

About (3,3-difluoro-2-oxoheptyl) dihydrogen phosphate

(3,3-difluoro-2-oxoheptyl) dihydrogen phosphate (PubChem CID 175397568) has the molecular formula C7H13F2O5P and a molecular weight of 246.15 g/mol. Its IUPAC name is (3,3-difluoro-2-oxoheptyl) dihydrogen phosphate.

Molecular Properties

Compound Name(3,3-difluoro-2-oxoheptyl) dihydrogen phosphate
PubChem CID175397568
Molecular FormulaC7H13F2O5P
Molecular Weight246.15 g/mol
Exact Mass246.05
IUPAC Name(3,3-difluoro-2-oxoheptyl) dihydrogen phosphate
SMILESCCCCC(F)(F)C(=O)COP(=O)(O)O
InChIInChI=1S/C7H13F2O5P/c1-2-3-4-7(8,9)6(10)5-14-15(11,12)13/h2-5H2,1H3,(H2,11,12,13)
InChIKeyRWSKQSWTCJJCIU-UHFFFAOYSA-N
XLogP1.49
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.15
LogP ≤ 51.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3,3-difluoro-1-[methoxy(methyl)phosphoryl]oxynonan-2-one
CID 57176391
1-dimethoxyphosphoryl-3,3-difluoroheptan-2-one
CID 11118722
5,5-difluorodecan-4-one
CID 137420614
3,3-difluoroheptan-2-one;3,3-difluoro-1-[methoxy(methyl)phosphoryl]heptan-2-one
CID 161084046
(4-ethyl-1,1,1,2,2,3,3-heptafluorooctan-4-yl) dihydrogen phosphate
CID 87919185
2-(phosphonooxymethyl)henicos-2-enoic acid
CID 56986308
ethane-1,1,1,2,2,2-hexol;hexadecyl dihydrogen phosphate
CID 175196460
3-methylheptan-3-yl dihydrogen phosphate
CID 152563174
2-oxobutyl dihydrogen phosphate
CID 57029304
azane;butyl dihydrogen phosphate
CID 173333807
2,2-difluorobutyl dihydrogen phosphate
CID 151010291
(3-hydroxy-2-oxooctyl) dihydrogen phosphate
CID 87401680

Frequently Asked Questions

What is the IUPAC name of (3,3-difluoro-2-oxoheptyl) dihydrogen phosphate?
The IUPAC name of (3,3-difluoro-2-oxoheptyl) dihydrogen phosphate (CID 175397568) is (3,3-difluoro-2-oxoheptyl) dihydrogen phosphate.
What is the SMILES notation for (3,3-difluoro-2-oxoheptyl) dihydrogen phosphate?
The canonical SMILES for (3,3-difluoro-2-oxoheptyl) dihydrogen phosphate is CCCCC(F)(F)C(=O)COP(=O)(O)O.
What is the InChIKey of (3,3-difluoro-2-oxoheptyl) dihydrogen phosphate?
The InChIKey is RWSKQSWTCJJCIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13F2O5P/c1-2-3-4-7(8,9)6(10)5-14-15(11,12)13/h2-5H2,1H3,(H2,11,12,13).
What are the key properties of (3,3-difluoro-2-oxoheptyl) dihydrogen phosphate?
(3,3-difluoro-2-oxoheptyl) dihydrogen phosphate has a molecular weight of 246.15 g/mol, XLogP of 1.49, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3,3-difluoro-2-oxoheptyl) dihydrogen phosphate is sourced from PubChem (CID 175397568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).