[3-(2,3,4,5,6-pentachlorophenyl)oxiran-2-yl]methyl dihydrogen phosphite

C9H6Cl5O4P — CID 88778132

IUPAC[3-(2,3,4,5,6-pentachlorophenyl)oxiran-2-yl]methyl dihydrogen phosphite
SMILESOP(O)OCC1OC1c1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl
InChIInChI=1S/C9H6Cl5O4P/c10-4-3(5(11)7(13)8(14)6(4)12)9-2(18-9)1-17-19(15)16/h2,9,15-16H,1H2
InChIKeyRDFYCGVNJYFHPF-UHFFFAOYSA-N
MW386.38 g/mol
LogP4.62
Rot. Bonds4

About [3-(2,3,4,5,6-pentachlorophenyl)oxiran-2-yl]methyl dihydrogen phosphite

[3-(2,3,4,5,6-pentachlorophenyl)oxiran-2-yl]methyl dihydrogen phosphite (PubChem CID 88778132) has the molecular formula C9H6Cl5O4P and a molecular weight of 386.38 g/mol. Its IUPAC name is [3-(2,3,4,5,6-pentachlorophenyl)oxiran-2-yl]methyl dihydrogen phosphite.

Molecular Properties

Compound Name[3-(2,3,4,5,6-pentachlorophenyl)oxiran-2-yl]methyl dihydrogen phosphite
PubChem CID88778132
Molecular FormulaC9H6Cl5O4P
Molecular Weight386.38 g/mol
Exact Mass383.84
IUPAC Name[3-(2,3,4,5,6-pentachlorophenyl)oxiran-2-yl]methyl dihydrogen phosphite
SMILESOP(O)OCC1OC1c1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl
InChIInChI=1S/C9H6Cl5O4P/c10-4-3(5(11)7(13)8(14)6(4)12)9-2(18-9)1-17-19(15)16/h2,9,15-16H,1H2
InChIKeyRDFYCGVNJYFHPF-UHFFFAOYSA-N
XLogP4.62
TPSA62.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.38
LogP ≤ 54.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [3-(2,3,4,5,6-pentachlorophenyl)oxiran-2-yl]methyl dihydrogen phosphite?
The IUPAC name of [3-(2,3,4,5,6-pentachlorophenyl)oxiran-2-yl]methyl dihydrogen phosphite (CID 88778132) is [3-(2,3,4,5,6-pentachlorophenyl)oxiran-2-yl]methyl dihydrogen phosphite.
What is the SMILES notation for [3-(2,3,4,5,6-pentachlorophenyl)oxiran-2-yl]methyl dihydrogen phosphite?
The canonical SMILES for [3-(2,3,4,5,6-pentachlorophenyl)oxiran-2-yl]methyl dihydrogen phosphite is OP(O)OCC1OC1c1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl.
What is the InChIKey of [3-(2,3,4,5,6-pentachlorophenyl)oxiran-2-yl]methyl dihydrogen phosphite?
The InChIKey is RDFYCGVNJYFHPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6Cl5O4P/c10-4-3(5(11)7(13)8(14)6(4)12)9-2(18-9)1-17-19(15)16/h2,9,15-16H,1H2.
What are the key properties of [3-(2,3,4,5,6-pentachlorophenyl)oxiran-2-yl]methyl dihydrogen phosphite?
[3-(2,3,4,5,6-pentachlorophenyl)oxiran-2-yl]methyl dihydrogen phosphite has a molecular weight of 386.38 g/mol, XLogP of 4.62, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(2,3,4,5,6-pentachlorophenyl)oxiran-2-yl]methyl dihydrogen phosphite is sourced from PubChem (CID 88778132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).