2-[diethoxyphosphorylsulfanyl(naphthalen-1-yl)methyl]phenol

C21H23O4PS — CID 171526607

IUPAC2-[diethoxyphosphorylsulfanyl(naphthalen-1-yl)methyl]phenol
SMILESCCOP(=O)(OCC)SC(c1ccccc1O)c1cccc2ccccc12
InChIInChI=1S/C21H23O4PS/c1-3-24-26(23,25-4-2)27-21(19-13-7-8-15-20(19)22)18-14-9-11-16-10-5-6-12-17(16)18/h5-15,21-22H,3-4H2,1-2H3
InChIKeyRYVJHBSEZIOEPQ-UHFFFAOYSA-N
MW402.45 g/mol
LogP6.55
Rot. Bonds8

About 2-[diethoxyphosphorylsulfanyl(naphthalen-1-yl)methyl]phenol

2-[diethoxyphosphorylsulfanyl(naphthalen-1-yl)methyl]phenol (PubChem CID 171526607) has the molecular formula C21H23O4PS and a molecular weight of 402.45 g/mol. Its IUPAC name is 2-[diethoxyphosphorylsulfanyl(naphthalen-1-yl)methyl]phenol.

Molecular Properties

Compound Name2-[diethoxyphosphorylsulfanyl(naphthalen-1-yl)methyl]phenol
PubChem CID171526607
Molecular FormulaC21H23O4PS
Molecular Weight402.45 g/mol
Exact Mass402.11
IUPAC Name2-[diethoxyphosphorylsulfanyl(naphthalen-1-yl)methyl]phenol
SMILESCCOP(=O)(OCC)SC(c1ccccc1O)c1cccc2ccccc12
InChIInChI=1S/C21H23O4PS/c1-3-24-26(23,25-4-2)27-21(19-13-7-8-15-20(19)22)18-14-9-11-16-10-5-6-12-17(16)18/h5-15,21-22H,3-4H2,1-2H3
InChIKeyRYVJHBSEZIOEPQ-UHFFFAOYSA-N
XLogP6.55
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.45
LogP ≤ 56.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-[diethoxyphosphoryl(phenyl)methyl]naphthalene
CID 101476884
2-[(S)-amino(diethoxyphosphoryl)methyl]phenol
CID 171191680
diethoxyphosphoryl(naphthalen-1-yl)methanone
CID 23002000
1-diethoxyphosphorylnaphthalen-2-ol
CID 15782261
4-diethoxyphosphoryl-4-naphthalen-1-ylbutanal
CID 54758130
dinaphthalen-1-ylmethyl thiocyanate
CID 42603483
(1-bromonaphthalen-2-yl)-diethoxyphosphorylmethanol
CID 86605950
[diethoxyphosphoryl-(2-hydroxyphenyl)methyl] carbamate
CID 4986218
bis(naphthalen-1-ol);phosphoric acid
CID 174499172
2-diethoxyphosphoryl-N-[3-(hydroxymethyl)naphthalen-2-yl]-2-naphthalen-1-ylacetamide
CID 59851001
2-(2-hydroxyphenoxy)-N-(1-naphthalen-1-ylethyl)acetamide
CID 78777927
diethyl 2-[benzamido(naphthalen-1-yl)methyl]propanedioate
CID 102169461

Frequently Asked Questions

What is the IUPAC name of 2-[diethoxyphosphorylsulfanyl(naphthalen-1-yl)methyl]phenol?
The IUPAC name of 2-[diethoxyphosphorylsulfanyl(naphthalen-1-yl)methyl]phenol (CID 171526607) is 2-[diethoxyphosphorylsulfanyl(naphthalen-1-yl)methyl]phenol.
What is the SMILES notation for 2-[diethoxyphosphorylsulfanyl(naphthalen-1-yl)methyl]phenol?
The canonical SMILES for 2-[diethoxyphosphorylsulfanyl(naphthalen-1-yl)methyl]phenol is CCOP(=O)(OCC)SC(c1ccccc1O)c1cccc2ccccc12.
What is the InChIKey of 2-[diethoxyphosphorylsulfanyl(naphthalen-1-yl)methyl]phenol?
The InChIKey is RYVJHBSEZIOEPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23O4PS/c1-3-24-26(23,25-4-2)27-21(19-13-7-8-15-20(19)22)18-14-9-11-16-10-5-6-12-17(16)18/h5-15,21-22H,3-4H2,1-2H3.
What are the key properties of 2-[diethoxyphosphorylsulfanyl(naphthalen-1-yl)methyl]phenol?
2-[diethoxyphosphorylsulfanyl(naphthalen-1-yl)methyl]phenol has a molecular weight of 402.45 g/mol, XLogP of 6.55, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[diethoxyphosphorylsulfanyl(naphthalen-1-yl)methyl]phenol is sourced from PubChem (CID 171526607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).