CID 171989817

C2H6Cl3NaO4P — CID 171989817

IUPAC—
SMILESO=P(O)(O)OCC(Cl)(Cl)Cl.[H][H].[Na]
InChIInChI=1S/C2H4Cl3O4P.Na.H2/c3-2(4,5)1-9-10(6,7)8;;/h1H2,(H2,6,7,8);;1H
InChIKeyRVORIABDSAFLKB-UHFFFAOYSA-N
MW254.39 g/mol
LogP1.33
Rot. Bonds2

About CID 171989817

CID 171989817 (PubChem CID 171989817) has the molecular formula C2H6Cl3NaO4P and a molecular weight of 254.39 g/mol.

Molecular Properties

Compound NameCID 171989817
PubChem CID171989817
Molecular FormulaC2H6Cl3NaO4P
Molecular Weight254.39 g/mol
Exact Mass252.90
IUPAC Name—
SMILESO=P(O)(O)OCC(Cl)(Cl)Cl.[H][H].[Na]
InChIInChI=1S/C2H4Cl3O4P.Na.H2/c3-2(4,5)1-9-10(6,7)8;;/h1H2,(H2,6,7,8);;1H
InChIKeyRVORIABDSAFLKB-UHFFFAOYSA-N
XLogP1.33
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.39
LogP ≤ 51.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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pyridine;2,2,2-trichloroethyl dihydrogen phosphate
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[5-bromo-2-(3-bromopropyl)-2-chloropentyl] dihydrogen phosphate
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1,1,2-tributoxyethyl dihydrogen phosphate;2,2,2-trichloroethyl dihydrogen phosphate
CID 87447654
2,2,2-trimethoxyethyl dihydrogen phosphate
CID 54493735
2-phosphonooxyethane-1,1,1-tricarboxylic acid
CID 87407138
2,2-difluorobutyl dihydrogen phosphate
CID 151010291
2,2-bis(hydroxymethyl)butyl dihydrogen phosphate
CID 18755950
CID 87495286
CID 87495286
(2-hydroxy-2-methyl-3-oxopropyl) dihydrogen phosphate
CID 90769020
2,2-diethylbut-3-enyl dihydrogen phosphate
CID 141443174

Frequently Asked Questions

What is the IUPAC name of CID 171989817?
The IUPAC name of CID 171989817 (CID 171989817) is not available.
What is the SMILES notation for CID 171989817?
The canonical SMILES for CID 171989817 is O=P(O)(O)OCC(Cl)(Cl)Cl.[H][H].[Na].
What is the InChIKey of CID 171989817?
The InChIKey is RVORIABDSAFLKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C2H4Cl3O4P.Na.H2/c3-2(4,5)1-9-10(6,7)8;;/h1H2,(H2,6,7,8);;1H.
What are the key properties of CID 171989817?
CID 171989817 has a molecular weight of 254.39 g/mol, XLogP of 1.33, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 171989817 is sourced from PubChem (CID 171989817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).