2,2-dichloroethenyl propan-2-yl hydrogen phosphate

C5H9Cl2O4P — CID 154094173

IUPAC2,2-dichloroethenyl propan-2-yl hydrogen phosphate
SMILESCC(C)OP(=O)(O)OC=C(Cl)Cl
InChIInChI=1S/C5H9Cl2O4P/c1-4(2)11-12(8,9)10-3-5(6)7/h3-4H,1-2H3,(H,8,9)
InChIKeyHUGNYWUQONOGIT-UHFFFAOYSA-N
MW235.00 g/mol
LogP2.80
Rot. Bonds4

About 2,2-dichloroethenyl propan-2-yl hydrogen phosphate

2,2-dichloroethenyl propan-2-yl hydrogen phosphate (PubChem CID 154094173) has the molecular formula C5H9Cl2O4P and a molecular weight of 235.00 g/mol. Its IUPAC name is 2,2-dichloroethenyl propan-2-yl hydrogen phosphate.

Molecular Properties

Compound Name2,2-dichloroethenyl propan-2-yl hydrogen phosphate
PubChem CID154094173
Molecular FormulaC5H9Cl2O4P
Molecular Weight235.00 g/mol
Exact Mass233.96
IUPAC Name2,2-dichloroethenyl propan-2-yl hydrogen phosphate
SMILESCC(C)OP(=O)(O)OC=C(Cl)Cl
InChIInChI=1S/C5H9Cl2O4P/c1-4(2)11-12(8,9)10-3-5(6)7/h3-4H,1-2H3,(H,8,9)
InChIKeyHUGNYWUQONOGIT-UHFFFAOYSA-N
XLogP2.80
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.00
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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
2,2-Dichlorovinyl diethyl phosphate
CID 66145
Phosphoric acid, 2,2-dichloroethenyl dipropyl ester
CID 120168
Phosphoric acid, 2,2-dichloroethenyl ethyl methyl ester
CID 199939
2,2-Dichloroethenyl methyl propyl phosphate
CID 199940
2,2-Dichloroethenyl methyl propan-2-yl phosphate
CID 199941
Butan-2-yl 2,2-dichloroethenyl methyl phosphate
CID 214938
Clodronic Acid Monoisopropyl Ester
CID 11748162
1-Chloropropan-2-yl 2,2-dichloroethenyl ethyl phosphate
CID 199088
Dichlorvos water
CID 129720538
1,1-Dichloro-2-diethoxyphosphoryloxyprop-1-ene
CID 186625
Cwjkfjkzwdkigt-uhfffaoysa-
CID 13377810

Frequently Asked Questions

What is the IUPAC name of 2,2-dichloroethenyl propan-2-yl hydrogen phosphate?
The IUPAC name of 2,2-dichloroethenyl propan-2-yl hydrogen phosphate (CID 154094173) is 2,2-dichloroethenyl propan-2-yl hydrogen phosphate.
What is the SMILES notation for 2,2-dichloroethenyl propan-2-yl hydrogen phosphate?
The canonical SMILES for 2,2-dichloroethenyl propan-2-yl hydrogen phosphate is CC(C)OP(=O)(O)OC=C(Cl)Cl.
What is the InChIKey of 2,2-dichloroethenyl propan-2-yl hydrogen phosphate?
The InChIKey is HUGNYWUQONOGIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H9Cl2O4P/c1-4(2)11-12(8,9)10-3-5(6)7/h3-4H,1-2H3,(H,8,9).
What are the key properties of 2,2-dichloroethenyl propan-2-yl hydrogen phosphate?
2,2-dichloroethenyl propan-2-yl hydrogen phosphate has a molecular weight of 235.00 g/mol, XLogP of 2.80, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dichloroethenyl propan-2-yl hydrogen phosphate is sourced from PubChem (CID 154094173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).