2-[[(2,6-dichlorophenyl)methoxy-ethoxyphosphoryl]methyl]-2,3-dihydro-1-benzothiophene

C18H19Cl2O3PS — CID 88586109

IUPAC2-[[(2,6-dichlorophenyl)methoxy-ethoxyphosphoryl]methyl]-2,3-dihydro-1-benzothiophene
SMILESCCOP(=O)(CC1Cc2ccccc2S1)OCc1c(Cl)cccc1Cl
InChIInChI=1S/C18H19Cl2O3PS/c1-2-22-24(21,23-11-15-16(19)7-5-8-17(15)20)12-14-10-13-6-3-4-9-18(13)25-14/h3-9,14H,2,10-12H2,1H3
InChIKeyOERFPQZFCRCPFM-UHFFFAOYSA-N
MW417.29 g/mol
LogP6.46
Rot. Bonds7

About 2-[[(2,6-dichlorophenyl)methoxy-ethoxyphosphoryl]methyl]-2,3-dihydro-1-benzothiophene

2-[[(2,6-dichlorophenyl)methoxy-ethoxyphosphoryl]methyl]-2,3-dihydro-1-benzothiophene (PubChem CID 88586109) has the molecular formula C18H19Cl2O3PS and a molecular weight of 417.29 g/mol. Its IUPAC name is 2-[[(2,6-dichlorophenyl)methoxy-ethoxyphosphoryl]methyl]-2,3-dihydro-1-benzothiophene.

Molecular Properties

Compound Name2-[[(2,6-dichlorophenyl)methoxy-ethoxyphosphoryl]methyl]-2,3-dihydro-1-benzothiophene
PubChem CID88586109
Molecular FormulaC18H19Cl2O3PS
Molecular Weight417.29 g/mol
Exact Mass416.02
IUPAC Name2-[[(2,6-dichlorophenyl)methoxy-ethoxyphosphoryl]methyl]-2,3-dihydro-1-benzothiophene
SMILESCCOP(=O)(CC1Cc2ccccc2S1)OCc1c(Cl)cccc1Cl
InChIInChI=1S/C18H19Cl2O3PS/c1-2-22-24(21,23-11-15-16(19)7-5-8-17(15)20)12-14-10-13-6-3-4-9-18(13)25-14/h3-9,14H,2,10-12H2,1H3
InChIKeyOERFPQZFCRCPFM-UHFFFAOYSA-N
XLogP6.46
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.29
LogP ≤ 56.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[(2,6-dichlorophenyl)methoxy-ethoxyphosphoryl]methyl]-2,3-dihydro-1-benzothiophene?
The IUPAC name of 2-[[(2,6-dichlorophenyl)methoxy-ethoxyphosphoryl]methyl]-2,3-dihydro-1-benzothiophene (CID 88586109) is 2-[[(2,6-dichlorophenyl)methoxy-ethoxyphosphoryl]methyl]-2,3-dihydro-1-benzothiophene.
What is the SMILES notation for 2-[[(2,6-dichlorophenyl)methoxy-ethoxyphosphoryl]methyl]-2,3-dihydro-1-benzothiophene?
The canonical SMILES for 2-[[(2,6-dichlorophenyl)methoxy-ethoxyphosphoryl]methyl]-2,3-dihydro-1-benzothiophene is CCOP(=O)(CC1Cc2ccccc2S1)OCc1c(Cl)cccc1Cl.
What is the InChIKey of 2-[[(2,6-dichlorophenyl)methoxy-ethoxyphosphoryl]methyl]-2,3-dihydro-1-benzothiophene?
The InChIKey is OERFPQZFCRCPFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19Cl2O3PS/c1-2-22-24(21,23-11-15-16(19)7-5-8-17(15)20)12-14-10-13-6-3-4-9-18(13)25-14/h3-9,14H,2,10-12H2,1H3.
What are the key properties of 2-[[(2,6-dichlorophenyl)methoxy-ethoxyphosphoryl]methyl]-2,3-dihydro-1-benzothiophene?
2-[[(2,6-dichlorophenyl)methoxy-ethoxyphosphoryl]methyl]-2,3-dihydro-1-benzothiophene has a molecular weight of 417.29 g/mol, XLogP of 6.46, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2,6-dichlorophenyl)methoxy-ethoxyphosphoryl]methyl]-2,3-dihydro-1-benzothiophene is sourced from PubChem (CID 88586109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).