[1,1-difluoro-1-[phosphanyl(bis-phosphanylidene)-λ6-sulfanyl]propan-2-yl] 2,2-dimethylbutanoate

C9H19F2O2P3S — CID 89272636

IUPAC[1,1-difluoro-1-[phosphanyl(bis-phosphanylidene)-λ6-sulfanyl]propan-2-yl] 2,2-dimethylbutanoate
SMILES[H]P=S(P)(=P[H])C(F)(F)C(C)OC(=O)C(C)(C)CC
InChIInChI=1S/C9H19F2O2P3S/c1-5-8(3,4)7(12)13-6(2)9(10,11)17(14,15)16/h6,14-15H,5,16H2,1-4H3
InChIKeyVDVNLYQMLXUTBV-UHFFFAOYSA-N
MW322.23 g/mol
LogP4.01
Rot. Bonds5

About [1,1-difluoro-1-[phosphanyl(bis-phosphanylidene)-λ6-sulfanyl]propan-2-yl] 2,2-dimethylbutanoate

[1,1-difluoro-1-[phosphanyl(bis-phosphanylidene)-λ6-sulfanyl]propan-2-yl] 2,2-dimethylbutanoate (PubChem CID 89272636) has the molecular formula C9H19F2O2P3S and a molecular weight of 322.23 g/mol. Its IUPAC name is [1,1-difluoro-1-[phosphanyl(bis-phosphanylidene)-λ6-sulfanyl]propan-2-yl] 2,2-dimethylbutanoate.

Molecular Properties

Compound Name[1,1-difluoro-1-[phosphanyl(bis-phosphanylidene)-λ6-sulfanyl]propan-2-yl] 2,2-dimethylbutanoate
PubChem CID89272636
Molecular FormulaC9H19F2O2P3S
Molecular Weight322.23 g/mol
Exact Mass322.03
IUPAC Name[1,1-difluoro-1-[phosphanyl(bis-phosphanylidene)-λ6-sulfanyl]propan-2-yl] 2,2-dimethylbutanoate
SMILES[H]P=S(P)(=P[H])C(F)(F)C(C)OC(=O)C(C)(C)CC
InChIInChI=1S/C9H19F2O2P3S/c1-5-8(3,4)7(12)13-6(2)9(10,11)17(14,15)16/h6,14-15H,5,16H2,1-4H3
InChIKeyVDVNLYQMLXUTBV-UHFFFAOYSA-N
XLogP4.01
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.23
LogP ≤ 54.01
H-Bond Donors ≤ 50
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 [1,1-difluoro-1-[phosphanyl(bis-phosphanylidene)-λ6-sulfanyl]propan-2-yl] 2,2-dimethylbutanoate?
The IUPAC name of [1,1-difluoro-1-[phosphanyl(bis-phosphanylidene)-λ6-sulfanyl]propan-2-yl] 2,2-dimethylbutanoate (CID 89272636) is [1,1-difluoro-1-[phosphanyl(bis-phosphanylidene)-λ6-sulfanyl]propan-2-yl] 2,2-dimethylbutanoate.
What is the SMILES notation for [1,1-difluoro-1-[phosphanyl(bis-phosphanylidene)-λ6-sulfanyl]propan-2-yl] 2,2-dimethylbutanoate?
The canonical SMILES for [1,1-difluoro-1-[phosphanyl(bis-phosphanylidene)-λ6-sulfanyl]propan-2-yl] 2,2-dimethylbutanoate is [H]P=S(P)(=P[H])C(F)(F)C(C)OC(=O)C(C)(C)CC.
What is the InChIKey of [1,1-difluoro-1-[phosphanyl(bis-phosphanylidene)-λ6-sulfanyl]propan-2-yl] 2,2-dimethylbutanoate?
The InChIKey is VDVNLYQMLXUTBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H19F2O2P3S/c1-5-8(3,4)7(12)13-6(2)9(10,11)17(14,15)16/h6,14-15H,5,16H2,1-4H3.
What are the key properties of [1,1-difluoro-1-[phosphanyl(bis-phosphanylidene)-λ6-sulfanyl]propan-2-yl] 2,2-dimethylbutanoate?
[1,1-difluoro-1-[phosphanyl(bis-phosphanylidene)-λ6-sulfanyl]propan-2-yl] 2,2-dimethylbutanoate has a molecular weight of 322.23 g/mol, XLogP of 4.01, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [1,1-difluoro-1-[phosphanyl(bis-phosphanylidene)-λ6-sulfanyl]propan-2-yl] 2,2-dimethylbutanoate is sourced from PubChem (CID 89272636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).