dichloromethane;diphenyl hydrogen phosphate;hydrochloride

C13H14Cl3O4P — CID 174445960

IUPACdichloromethane;diphenyl hydrogen phosphate;hydrochloride
SMILESCl.ClCCl.O=P(O)(Oc1ccccc1)Oc1ccccc1
InChIInChI=1S/C12H11O4P.CH2Cl2.ClH/c13-17(14,15-11-7-3-1-4-8-11)16-12-9-5-2-6-10-12;2-1-3;/h1-10H,(H,13,14);1H2;1H
InChIKeyPETAYZOEEJSVFH-UHFFFAOYSA-N
MW371.58 g/mol
LogP5.09
Rot. Bonds4

About dichloromethane;diphenyl hydrogen phosphate;hydrochloride

dichloromethane;diphenyl hydrogen phosphate;hydrochloride (PubChem CID 174445960) has the molecular formula C13H14Cl3O4P and a molecular weight of 371.58 g/mol. Its IUPAC name is dichloromethane;diphenyl hydrogen phosphate;hydrochloride.

Molecular Properties

Compound Namedichloromethane;diphenyl hydrogen phosphate;hydrochloride
PubChem CID174445960
Molecular FormulaC13H14Cl3O4P
Molecular Weight371.58 g/mol
Exact Mass369.97
IUPAC Namedichloromethane;diphenyl hydrogen phosphate;hydrochloride
SMILESCl.ClCCl.O=P(O)(Oc1ccccc1)Oc1ccccc1
InChIInChI=1S/C12H11O4P.CH2Cl2.ClH/c13-17(14,15-11-7-3-1-4-8-11)16-12-9-5-2-6-10-12;2-1-3;/h1-10H,(H,13,14);1H2;1H
InChIKeyPETAYZOEEJSVFH-UHFFFAOYSA-N
XLogP5.09
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500371.58
LogP ≤ 55.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze dichloromethane;diphenyl hydrogen phosphate;hydrochloride 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

diphenyl hydrogen phosphate;dihydrate
CID 21115845
tris(diphenyl hydrogen phosphate);phosphane
CID 172751224
diphenyl hydrogen phosphate;silane
CID 175425543
chloroform;diphenyl hydrogen phosphate
CID 174899919
hydroxy phenyl hydrogen phosphate
CID 19103302
diphenyl hydrogen phosphate;N-phenylaniline
CID 172852100
(4-bromophenyl) phenyl hydrogen phosphate;2-chloro-N-(2-chloroethyl)ethanamine
CID 21179974
nitro phenyl hydrogen phosphate;dihydrochloride
CID 67892340
4-[hydroxy(phenoxy)phosphoryl]oxybutyl phenyl hydrogen phosphate
CID 101208823
diphenyl hydrogen phosphate;1,3,5-triazine-2,4,6-triamine
CID 67592807
phenoxy phenyl hydrogen phosphate
CID 172853202
methane;phenyl phosphono hydrogen phosphate
CID 88820079

Frequently Asked Questions

What is the IUPAC name of dichloromethane;diphenyl hydrogen phosphate;hydrochloride?
The IUPAC name of dichloromethane;diphenyl hydrogen phosphate;hydrochloride (CID 174445960) is dichloromethane;diphenyl hydrogen phosphate;hydrochloride.
What is the SMILES notation for dichloromethane;diphenyl hydrogen phosphate;hydrochloride?
The canonical SMILES for dichloromethane;diphenyl hydrogen phosphate;hydrochloride is Cl.ClCCl.O=P(O)(Oc1ccccc1)Oc1ccccc1.
What is the InChIKey of dichloromethane;diphenyl hydrogen phosphate;hydrochloride?
The InChIKey is PETAYZOEEJSVFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11O4P.CH2Cl2.ClH/c13-17(14,15-11-7-3-1-4-8-11)16-12-9-5-2-6-10-12;2-1-3;/h1-10H,(H,13,14);1H2;1H.
What are the key properties of dichloromethane;diphenyl hydrogen phosphate;hydrochloride?
dichloromethane;diphenyl hydrogen phosphate;hydrochloride has a molecular weight of 371.58 g/mol, XLogP of 5.09, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for dichloromethane;diphenyl hydrogen phosphate;hydrochloride is sourced from PubChem (CID 174445960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).