benzo[c][2,1]benzoxaphosphinin-6-ium 6-oxide;1,1,2-trichloropropyl dihydrogen phosphate

C15H14Cl3O6P2+ — CID 122698441

IUPACbenzo[c][2,1]benzoxaphosphinin-6-ium 6-oxide;1,1,2-trichloropropyl dihydrogen phosphate
SMILESCC(Cl)C(Cl)(Cl)OP(=O)(O)O.O=[p+]1oc2ccccc2c2ccccc21
InChIInChI=1S/C12H8O2P.C3H6Cl3O4P/c13-15-12-8-4-2-6-10(12)9-5-1-3-7-11(9)14-15;1-2(4)3(5,6)10-11(7,8)9/h1-8H;2H,1H3,(H2,7,8,9)/q+1;
InChIKeyKEKKRVVURJAPGI-UHFFFAOYSA-N
MW458.58 g/mol
LogP6.18
Rot. Bonds3

About benzo[c][2,1]benzoxaphosphinin-6-ium 6-oxide;1,1,2-trichloropropyl dihydrogen phosphate

benzo[c][2,1]benzoxaphosphinin-6-ium 6-oxide;1,1,2-trichloropropyl dihydrogen phosphate (PubChem CID 122698441) has the molecular formula C15H14Cl3O6P2+ and a molecular weight of 458.58 g/mol. Its IUPAC name is benzo[c][2,1]benzoxaphosphinin-6-ium 6-oxide;1,1,2-trichloropropyl dihydrogen phosphate.

Molecular Properties

Compound Namebenzo[c][2,1]benzoxaphosphinin-6-ium 6-oxide;1,1,2-trichloropropyl dihydrogen phosphate
PubChem CID122698441
Molecular FormulaC15H14Cl3O6P2+
Molecular Weight458.58 g/mol
Exact Mass456.93
IUPAC Namebenzo[c][2,1]benzoxaphosphinin-6-ium 6-oxide;1,1,2-trichloropropyl dihydrogen phosphate
SMILESCC(Cl)C(Cl)(Cl)OP(=O)(O)O.O=[p+]1oc2ccccc2c2ccccc21
InChIInChI=1S/C12H8O2P.C3H6Cl3O4P/c13-15-12-8-4-2-6-10(12)9-5-1-3-7-11(9)14-15;1-2(4)3(5,6)10-11(7,8)9/h1-8H;2H,1H3,(H2,7,8,9)/q+1;
InChIKeyKEKKRVVURJAPGI-UHFFFAOYSA-N
XLogP6.18
TPSA96.97 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.58
LogP ≤ 56.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

1,1,2-trichloropropyl dihydrogen phosphate
CID 3036981
CID 174936567
CID 174936567
benzo[c][2,1]benzoxaphosphinin-6-ium 6-oxide;methyl prop-2-enoate
CID 162094709
8-propan-2-ylbenzo[c][1,2]benzoxaphosphinin-6-ium 6-oxide
CID 19595721
2-(1-phenylethyl)benzo[c][2,1]benzoxaphosphinin-6-ium 6-oxide
CID 19595776
3-propylbenzo[c][2,1]benzoxaphosphinin-6-ium 6-oxide
CID 172802278
benzo[c][2,1]benzoxaphosphinin-6-ium 6-oxide;hydroxy-[2-(2-hydroxyphenyl)phenyl]-oxophosphanium;hydrate
CID 158608663
4-propan-2-ylbenzo[c][2,1]benzoxaphosphinin-6-ium 6-oxide
CID 19595742
9-(2,4,4-trimethylpentan-2-yl)benzo[c][1,2]benzoxaphosphinin-6-ium 6-oxide
CID 139755068
2-benzylbenzo[c][2,1]benzoxaphosphinin-6-ium 6-oxide
CID 19595781
7-tert-butylbenzo[c][1,2]benzoxaphosphinin-6-ium 6-oxide
CID 141286509
7,9-di(butan-2-yl)benzo[c][2,1]benzoxaphosphinin-6-ium 6-oxide
CID 139755086

Frequently Asked Questions

What is the IUPAC name of benzo[c][2,1]benzoxaphosphinin-6-ium 6-oxide;1,1,2-trichloropropyl dihydrogen phosphate?
The IUPAC name of benzo[c][2,1]benzoxaphosphinin-6-ium 6-oxide;1,1,2-trichloropropyl dihydrogen phosphate (CID 122698441) is benzo[c][2,1]benzoxaphosphinin-6-ium 6-oxide;1,1,2-trichloropropyl dihydrogen phosphate.
What is the SMILES notation for benzo[c][2,1]benzoxaphosphinin-6-ium 6-oxide;1,1,2-trichloropropyl dihydrogen phosphate?
The canonical SMILES for benzo[c][2,1]benzoxaphosphinin-6-ium 6-oxide;1,1,2-trichloropropyl dihydrogen phosphate is CC(Cl)C(Cl)(Cl)OP(=O)(O)O.O=[p+]1oc2ccccc2c2ccccc21.
What is the InChIKey of benzo[c][2,1]benzoxaphosphinin-6-ium 6-oxide;1,1,2-trichloropropyl dihydrogen phosphate?
The InChIKey is KEKKRVVURJAPGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8O2P.C3H6Cl3O4P/c13-15-12-8-4-2-6-10(12)9-5-1-3-7-11(9)14-15;1-2(4)3(5,6)10-11(7,8)9/h1-8H;2H,1H3,(H2,7,8,9)/q+1;.
What are the key properties of benzo[c][2,1]benzoxaphosphinin-6-ium 6-oxide;1,1,2-trichloropropyl dihydrogen phosphate?
benzo[c][2,1]benzoxaphosphinin-6-ium 6-oxide;1,1,2-trichloropropyl dihydrogen phosphate has a molecular weight of 458.58 g/mol, XLogP of 6.18, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzo[c][2,1]benzoxaphosphinin-6-ium 6-oxide;1,1,2-trichloropropyl dihydrogen phosphate is sourced from PubChem (CID 122698441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).