chlorophosphonic acid;1,2,3,4,5,6-hexachlorocyclohexane;trichloro(phenyl)phosphanium

C12H13Cl10O3P2+ — CID 88652459

IUPACchlorophosphonic acid;1,2,3,4,5,6-hexachlorocyclohexane;trichloro(phenyl)phosphanium
SMILESClC1C(Cl)C(Cl)C(Cl)C(Cl)C1Cl.Cl[P+](Cl)(Cl)c1ccccc1.O=P(O)(O)Cl
InChIInChI=1S/C6H6Cl6.C6H5Cl3P.ClH2O3P/c7-1-2(8)4(10)6(12)5(11)3(1)9;7-10(8,9)6-4-2-1-3-5-6;1-5(2,3)4/h1-6H;1-5H;(H2,2,3,4)/q;+1;
InChIKeyQKTGGCRCHUYHRW-UHFFFAOYSA-N
MW621.71 g/mol
LogP7.75
Rot. Bonds1

About chlorophosphonic acid;1,2,3,4,5,6-hexachlorocyclohexane;trichloro(phenyl)phosphanium

chlorophosphonic acid;1,2,3,4,5,6-hexachlorocyclohexane;trichloro(phenyl)phosphanium (PubChem CID 88652459) has the molecular formula C12H13Cl10O3P2+ and a molecular weight of 621.71 g/mol. Its IUPAC name is chlorophosphonic acid;1,2,3,4,5,6-hexachlorocyclohexane;trichloro(phenyl)phosphanium.

Molecular Properties

Compound Namechlorophosphonic acid;1,2,3,4,5,6-hexachlorocyclohexane;trichloro(phenyl)phosphanium
PubChem CID88652459
Molecular FormulaC12H13Cl10O3P2+
Molecular Weight621.71 g/mol
Exact Mass616.72
IUPAC Namechlorophosphonic acid;1,2,3,4,5,6-hexachlorocyclohexane;trichloro(phenyl)phosphanium
SMILESClC1C(Cl)C(Cl)C(Cl)C(Cl)C1Cl.Cl[P+](Cl)(Cl)c1ccccc1.O=P(O)(O)Cl
InChIInChI=1S/C6H6Cl6.C6H5Cl3P.ClH2O3P/c7-1-2(8)4(10)6(12)5(11)3(1)9;7-10(8,9)6-4-2-1-3-5-6;1-5(2,3)4/h1-6H;1-5H;(H2,2,3,4)/q;+1;
InChIKeyQKTGGCRCHUYHRW-UHFFFAOYSA-N
XLogP7.75
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500621.71
LogP ≤ 57.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of chlorophosphonic acid;1,2,3,4,5,6-hexachlorocyclohexane;trichloro(phenyl)phosphanium?
The IUPAC name of chlorophosphonic acid;1,2,3,4,5,6-hexachlorocyclohexane;trichloro(phenyl)phosphanium (CID 88652459) is chlorophosphonic acid;1,2,3,4,5,6-hexachlorocyclohexane;trichloro(phenyl)phosphanium.
What is the SMILES notation for chlorophosphonic acid;1,2,3,4,5,6-hexachlorocyclohexane;trichloro(phenyl)phosphanium?
The canonical SMILES for chlorophosphonic acid;1,2,3,4,5,6-hexachlorocyclohexane;trichloro(phenyl)phosphanium is ClC1C(Cl)C(Cl)C(Cl)C(Cl)C1Cl.Cl[P+](Cl)(Cl)c1ccccc1.O=P(O)(O)Cl.
What is the InChIKey of chlorophosphonic acid;1,2,3,4,5,6-hexachlorocyclohexane;trichloro(phenyl)phosphanium?
The InChIKey is QKTGGCRCHUYHRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6Cl6.C6H5Cl3P.ClH2O3P/c7-1-2(8)4(10)6(12)5(11)3(1)9;7-10(8,9)6-4-2-1-3-5-6;1-5(2,3)4/h1-6H;1-5H;(H2,2,3,4)/q;+1;.
What are the key properties of chlorophosphonic acid;1,2,3,4,5,6-hexachlorocyclohexane;trichloro(phenyl)phosphanium?
chlorophosphonic acid;1,2,3,4,5,6-hexachlorocyclohexane;trichloro(phenyl)phosphanium has a molecular weight of 621.71 g/mol, XLogP of 7.75, 1 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for chlorophosphonic acid;1,2,3,4,5,6-hexachlorocyclohexane;trichloro(phenyl)phosphanium is sourced from PubChem (CID 88652459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).