methyl-(4-nitrophenoxy)-phenoxy-sulfanylidene-lambda5-phosphane

C13H12NO4PS — CID 17571

IUPACmethyl-(4-nitrophenoxy)-phenoxy-sulfanylidene-lambda5-phosphane
SMILESCP(=S)(Oc1ccccc1)Oc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C13H12NO4PS/c1-19(20,17-12-5-3-2-4-6-12)18-13-9-7-11(8-10-13)14(15)16/h2-10H,1H3
InChIKeyVCLYJTVFGQHHHD-UHFFFAOYSA-N
MW309.28 g/mol
LogP3.99
Rot. Bonds5

About methyl-(4-nitrophenoxy)-phenoxy-sulfanylidene-lambda5-phosphane

methyl-(4-nitrophenoxy)-phenoxy-sulfanylidene-lambda5-phosphane (PubChem CID 17571) has the molecular formula C13H12NO4PS and a molecular weight of 309.28 g/mol. Its IUPAC name is methyl-(4-nitrophenoxy)-phenoxy-sulfanylidene-lambda5-phosphane.

Molecular Properties

Compound Namemethyl-(4-nitrophenoxy)-phenoxy-sulfanylidene-lambda5-phosphane
PubChem CID17571
Molecular FormulaC13H12NO4PS
Molecular Weight309.28 g/mol
Exact Mass309.02
IUPAC Namemethyl-(4-nitrophenoxy)-phenoxy-sulfanylidene-lambda5-phosphane
SMILESCP(=S)(Oc1ccccc1)Oc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C13H12NO4PS/c1-19(20,17-12-5-3-2-4-6-12)18-13-9-7-11(8-10-13)14(15)16/h2-10H,1H3
InChIKeyVCLYJTVFGQHHHD-UHFFFAOYSA-N
XLogP3.99
TPSA61.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.28
LogP ≤ 53.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

Parathion
CID 991
Paraoxon
CID 9395
Methyl Parathion
CID 4130
Ethyl p-nitrophenyl benzenethiophosphonate
CID 16421
Fenitrothion
CID 31200
Chlorthion
CID 10372
Paraoxon methyl
CID 13708
4-Nitrophenyl Phosphate
CID 378
Bis(p-nitrophenyl) phosphate
CID 255
p-nitrophenol sodium salt
CID 13214
Sulfuric acid, mono(4-nitrophenyl) ester, potassium salt (1:1)
CID 80348
Phosphorothioic acid, O-methyl O-(3-methyl-4-nitrophenyl) ester
CID 165212

Frequently Asked Questions

What is the IUPAC name of methyl-(4-nitrophenoxy)-phenoxy-sulfanylidene-lambda5-phosphane?
The IUPAC name of methyl-(4-nitrophenoxy)-phenoxy-sulfanylidene-lambda5-phosphane (CID 17571) is methyl-(4-nitrophenoxy)-phenoxy-sulfanylidene-lambda5-phosphane.
What is the SMILES notation for methyl-(4-nitrophenoxy)-phenoxy-sulfanylidene-lambda5-phosphane?
The canonical SMILES for methyl-(4-nitrophenoxy)-phenoxy-sulfanylidene-lambda5-phosphane is CP(=S)(Oc1ccccc1)Oc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of methyl-(4-nitrophenoxy)-phenoxy-sulfanylidene-lambda5-phosphane?
The InChIKey is VCLYJTVFGQHHHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12NO4PS/c1-19(20,17-12-5-3-2-4-6-12)18-13-9-7-11(8-10-13)14(15)16/h2-10H,1H3.
What are the key properties of methyl-(4-nitrophenoxy)-phenoxy-sulfanylidene-lambda5-phosphane?
methyl-(4-nitrophenoxy)-phenoxy-sulfanylidene-lambda5-phosphane has a molecular weight of 309.28 g/mol, XLogP of 3.99, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl-(4-nitrophenoxy)-phenoxy-sulfanylidene-lambda5-phosphane is sourced from PubChem (CID 17571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).