bis(1,1-dichloroprop-1-en-2-yl) propan-2-yl phosphate

C9H13Cl4O4P — CID 13377810

IUPACbis(1,1-dichloroprop-1-en-2-yl) propan-2-yl phosphate
SMILESCC(OP(=O)(OC(C)=C(Cl)Cl)OC(C)C)=C(Cl)Cl
InChIInChI=1S/C9H13Cl4O4P/c1-5(2)15-18(14,16-6(3)8(10)11)17-7(4)9(12)13/h5H,1-4H3
InChIKeyCWJKFJKZWDKIGT-UHFFFAOYSA-N
MW357.99 g/mol
LogP5.89
Rot. Bonds6

About bis(1,1-dichloroprop-1-en-2-yl) propan-2-yl phosphate

bis(1,1-dichloroprop-1-en-2-yl) propan-2-yl phosphate (PubChem CID 13377810) has the molecular formula C9H13Cl4O4P and a molecular weight of 357.99 g/mol. Its IUPAC name is bis(1,1-dichloroprop-1-en-2-yl) propan-2-yl phosphate.

Molecular Properties

Compound Namebis(1,1-dichloroprop-1-en-2-yl) propan-2-yl phosphate
PubChem CID13377810
Molecular FormulaC9H13Cl4O4P
Molecular Weight357.99 g/mol
Exact Mass355.93
IUPAC Namebis(1,1-dichloroprop-1-en-2-yl) propan-2-yl phosphate
SMILESCC(OP(=O)(OC(C)=C(Cl)Cl)OC(C)C)=C(Cl)Cl
InChIInChI=1S/C9H13Cl4O4P/c1-5(2)15-18(14,16-6(3)8(10)11)17-7(4)9(12)13/h5H,1-4H3
InChIKeyCWJKFJKZWDKIGT-UHFFFAOYSA-N
XLogP5.89
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500357.99
LogP ≤ 55.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

Phosphoric acid, 2,2-dichloroethenyl bis(1-methylethyl) ester
CID 97574
Phosphoric acid, 2,2-dichloroethenyl dipropyl ester
CID 120168
2,2-Dichloroethenyl methyl propan-2-yl phosphate
CID 199941
Butan-2-yl 2,2-dichloroethenyl methyl phosphate
CID 214938
Diethyl 1,1,3,3,3-pentachloroprop-1-en-2-yl phosphate
CID 306012
1,1-Dichloro-2-diethoxyphosphoryloxyprop-1-ene
CID 186625
Dibutan-2-yl 2,2-dichloroethenyl phosphate
CID 20396735
1,1-Dichloroprop-1-en-2-yl dimethyl phosphate
CID 53911682
Tris(2,2-dichloropropyl) phosphate
CID 57249607
2,2-Dichloroethenyl methyl pentan-3-yl phosphate
CID 87787733
2,2-Dichloroethenyl propan-2-yl hydrogen phosphate
CID 154094173
Tris(1,1-dichloroprop-1-en-2-yl) phosphate
CID 12769892

Frequently Asked Questions

What is the IUPAC name of bis(1,1-dichloroprop-1-en-2-yl) propan-2-yl phosphate?
The IUPAC name of bis(1,1-dichloroprop-1-en-2-yl) propan-2-yl phosphate (CID 13377810) is bis(1,1-dichloroprop-1-en-2-yl) propan-2-yl phosphate.
What is the SMILES notation for bis(1,1-dichloroprop-1-en-2-yl) propan-2-yl phosphate?
The canonical SMILES for bis(1,1-dichloroprop-1-en-2-yl) propan-2-yl phosphate is CC(OP(=O)(OC(C)=C(Cl)Cl)OC(C)C)=C(Cl)Cl.
What is the InChIKey of bis(1,1-dichloroprop-1-en-2-yl) propan-2-yl phosphate?
The InChIKey is CWJKFJKZWDKIGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13Cl4O4P/c1-5(2)15-18(14,16-6(3)8(10)11)17-7(4)9(12)13/h5H,1-4H3.
What are the key properties of bis(1,1-dichloroprop-1-en-2-yl) propan-2-yl phosphate?
bis(1,1-dichloroprop-1-en-2-yl) propan-2-yl phosphate has a molecular weight of 357.99 g/mol, XLogP of 5.89, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis(1,1-dichloroprop-1-en-2-yl) propan-2-yl phosphate is sourced from PubChem (CID 13377810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).