bis(2-chloroethyl) (1,1-dichloro-3-methylbut-3-enyl) phosphate;bis(2-chloroethyl) hydrogen phosphate

C13H24Cl6O8P2 — CID 175141651

IUPACbis(2-chloroethyl) (1,1-dichloro-3-methylbut-3-enyl) phosphate;bis(2-chloroethyl) hydrogen phosphate
SMILESC=C(C)CC(Cl)(Cl)OP(=O)(OCCCl)OCCCl.O=P(O)(OCCCl)OCCCl
InChIInChI=1S/C9H15Cl4O4P.C4H9Cl2O4P/c1-8(2)7-9(12,13)17-18(14,15-5-3-10)16-6-4-11;5-1-3-9-11(7,8)10-4-2-6/h1,3-7H2,2H3;1-4H2,(H,7,8)
InChIKeyJBDIANLNXQEZBE-UHFFFAOYSA-N
MW582.99 g/mol
LogP6.32
Rot. Bonds16

About bis(2-chloroethyl) (1,1-dichloro-3-methylbut-3-enyl) phosphate;bis(2-chloroethyl) hydrogen phosphate

bis(2-chloroethyl) (1,1-dichloro-3-methylbut-3-enyl) phosphate;bis(2-chloroethyl) hydrogen phosphate (PubChem CID 175141651) has the molecular formula C13H24Cl6O8P2 and a molecular weight of 582.99 g/mol. Its IUPAC name is bis(2-chloroethyl) (1,1-dichloro-3-methylbut-3-enyl) phosphate;bis(2-chloroethyl) hydrogen phosphate.

Molecular Properties

Compound Namebis(2-chloroethyl) (1,1-dichloro-3-methylbut-3-enyl) phosphate;bis(2-chloroethyl) hydrogen phosphate
PubChem CID175141651
Molecular FormulaC13H24Cl6O8P2
Molecular Weight582.99 g/mol
Exact Mass579.91
IUPAC Namebis(2-chloroethyl) (1,1-dichloro-3-methylbut-3-enyl) phosphate;bis(2-chloroethyl) hydrogen phosphate
SMILESC=C(C)CC(Cl)(Cl)OP(=O)(OCCCl)OCCCl.O=P(O)(OCCCl)OCCCl
InChIInChI=1S/C9H15Cl4O4P.C4H9Cl2O4P/c1-8(2)7-9(12,13)17-18(14,15-5-3-10)16-6-4-11;5-1-3-9-11(7,8)10-4-2-6/h1,3-7H2,2H3;1-4H2,(H,7,8)
InChIKeyJBDIANLNXQEZBE-UHFFFAOYSA-N
XLogP6.32
TPSA100.52 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds16
Heavy Atoms29
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500582.99
LogP ≤ 56.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze bis(2-chloroethyl) (1,1-dichloro-3-methylbut-3-enyl) phosphate;bis(2-chloroethyl) hydrogen phosphate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

bis(2-chloroethoxy)phosphoryl bis(2-chloroethyl) phosphate;ethene
CID 87118336
tris(2,4,6-trimethylhepta-1,6-dien-4-yl) phosphate
CID 21284660
2-chloroethyl phosphono hydrogen phosphate;phosphono dihydrogen phosphate
CID 118451812
tris[2-(2-methylprop-2-enoxy)ethyl] phosphate
CID 87424877
2-[carboxymethoxy(2-chloroethoxy)phosphoryl]oxyacetic acid
CID 165361262
2-[bis[2-(2-methylprop-2-enoyloxy)ethoxy]phosphoryloxy-hydroxyphosphoryl]oxyethyl 2-methylprop-2-enoate
CID 87608005
2-chloroethoxyphosphonamidic acid
CID 154086077
bis(3-methylbut-3-enoxy)phosphoryl bis(3-methylbut-3-enyl) phosphate
CID 23615474
ethyl bis(1,1,2-trichloroethyl) phosphate
CID 139654084
2-chloroethyl 1-chloropentyl hydrogen phosphate
CID 174571332
2-[hydroxy(prop-2-enoxy)phosphoryl]oxyethyl 2-methylprop-2-enoate
CID 88502358
2-[hydroxy-[2-(2-methylprop-2-enoyloxy)ethoxy]phosphoryl]oxyethyl-dimethylazanium
CID 143475819

Frequently Asked Questions

What is the IUPAC name of bis(2-chloroethyl) (1,1-dichloro-3-methylbut-3-enyl) phosphate;bis(2-chloroethyl) hydrogen phosphate?
The IUPAC name of bis(2-chloroethyl) (1,1-dichloro-3-methylbut-3-enyl) phosphate;bis(2-chloroethyl) hydrogen phosphate (CID 175141651) is bis(2-chloroethyl) (1,1-dichloro-3-methylbut-3-enyl) phosphate;bis(2-chloroethyl) hydrogen phosphate.
What is the SMILES notation for bis(2-chloroethyl) (1,1-dichloro-3-methylbut-3-enyl) phosphate;bis(2-chloroethyl) hydrogen phosphate?
The canonical SMILES for bis(2-chloroethyl) (1,1-dichloro-3-methylbut-3-enyl) phosphate;bis(2-chloroethyl) hydrogen phosphate is C=C(C)CC(Cl)(Cl)OP(=O)(OCCCl)OCCCl.O=P(O)(OCCCl)OCCCl.
What is the InChIKey of bis(2-chloroethyl) (1,1-dichloro-3-methylbut-3-enyl) phosphate;bis(2-chloroethyl) hydrogen phosphate?
The InChIKey is JBDIANLNXQEZBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15Cl4O4P.C4H9Cl2O4P/c1-8(2)7-9(12,13)17-18(14,15-5-3-10)16-6-4-11;5-1-3-9-11(7,8)10-4-2-6/h1,3-7H2,2H3;1-4H2,(H,7,8).
What are the key properties of bis(2-chloroethyl) (1,1-dichloro-3-methylbut-3-enyl) phosphate;bis(2-chloroethyl) hydrogen phosphate?
bis(2-chloroethyl) (1,1-dichloro-3-methylbut-3-enyl) phosphate;bis(2-chloroethyl) hydrogen phosphate has a molecular weight of 582.99 g/mol, XLogP of 6.32, 16 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-chloroethyl) (1,1-dichloro-3-methylbut-3-enyl) phosphate;bis(2-chloroethyl) hydrogen phosphate is sourced from PubChem (CID 175141651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).