methoxy-(2-nitro-1-phenylethyl)-phenyl-sulfanylidene-λ5-phosphane

C15H16NO3PS — CID 134936191

IUPACmethoxy-(2-nitro-1-phenylethyl)-phenyl-sulfanylidene-λ5-phosphane
SMILESCOP(=S)(c1ccccc1)C(C[N+](=O)[O-])c1ccccc1
InChIInChI=1S/C15H16NO3PS/c1-19-20(21,14-10-6-3-7-11-14)15(12-16(17)18)13-8-4-2-5-9-13/h2-11,15H,12H2,1H3
InChIKeyOXAMXHZCWYRNOG-UHFFFAOYSA-N
MW321.34 g/mol
LogP3.37
Rot. Bonds6

About methoxy-(2-nitro-1-phenylethyl)-phenyl-sulfanylidene-λ5-phosphane

methoxy-(2-nitro-1-phenylethyl)-phenyl-sulfanylidene-λ5-phosphane (PubChem CID 134936191) has the molecular formula C15H16NO3PS and a molecular weight of 321.34 g/mol. Its IUPAC name is methoxy-(2-nitro-1-phenylethyl)-phenyl-sulfanylidene-λ5-phosphane.

Molecular Properties

Compound Namemethoxy-(2-nitro-1-phenylethyl)-phenyl-sulfanylidene-λ5-phosphane
PubChem CID134936191
Molecular FormulaC15H16NO3PS
Molecular Weight321.34 g/mol
Exact Mass321.06
IUPAC Namemethoxy-(2-nitro-1-phenylethyl)-phenyl-sulfanylidene-λ5-phosphane
SMILESCOP(=S)(c1ccccc1)C(C[N+](=O)[O-])c1ccccc1
InChIInChI=1S/C15H16NO3PS/c1-19-20(21,14-10-6-3-7-11-14)15(12-16(17)18)13-8-4-2-5-9-13/h2-11,15H,12H2,1H3
InChIKeyOXAMXHZCWYRNOG-UHFFFAOYSA-N
XLogP3.37
TPSA52.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.34
LogP ≤ 53.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

[(1R)-1-dimethoxyphosphoryl-2-nitroethyl]benzene
CID 102025909
[(1S)-1-dimethoxyphosphoryl-2-nitroethyl]benzene
CID 102025910
[(1R)-1-diethoxyphosphoryl-2-nitroethyl]benzene
CID 7031986
(2-nitro-1-phenylethyl)benzene
CID 11521460
(2-nitro-1-phenylethyl) formate
CID 57260888
[(1R)-1-chloro-2-nitroethyl]benzene
CID 164680326
1-chloro-4-[(1S)-1-diphenoxyphosphoryl-2-nitroethyl]benzene
CID 102086867
(2R,3R)-1-nitro-3-phenylbutan-2-ol
CID 102161516
(2-nitro-1-phenylethyl) nitrite
CID 163739993
dimethyl 2-methyl-2-[(1R)-2-nitro-1-phenylethyl]propanedioate
CID 101350420
N-diphenylphosphoryl-2-nitro-1-phenylpropan-1-amine
CID 72811858
trimethyl-(3-nitro-2-phenylpropyl)silane
CID 15526873

Frequently Asked Questions

What is the IUPAC name of methoxy-(2-nitro-1-phenylethyl)-phenyl-sulfanylidene-λ5-phosphane?
The IUPAC name of methoxy-(2-nitro-1-phenylethyl)-phenyl-sulfanylidene-λ5-phosphane (CID 134936191) is methoxy-(2-nitro-1-phenylethyl)-phenyl-sulfanylidene-λ5-phosphane.
What is the SMILES notation for methoxy-(2-nitro-1-phenylethyl)-phenyl-sulfanylidene-λ5-phosphane?
The canonical SMILES for methoxy-(2-nitro-1-phenylethyl)-phenyl-sulfanylidene-λ5-phosphane is COP(=S)(c1ccccc1)C(C[N+](=O)[O-])c1ccccc1.
What is the InChIKey of methoxy-(2-nitro-1-phenylethyl)-phenyl-sulfanylidene-λ5-phosphane?
The InChIKey is OXAMXHZCWYRNOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16NO3PS/c1-19-20(21,14-10-6-3-7-11-14)15(12-16(17)18)13-8-4-2-5-9-13/h2-11,15H,12H2,1H3.
What are the key properties of methoxy-(2-nitro-1-phenylethyl)-phenyl-sulfanylidene-λ5-phosphane?
methoxy-(2-nitro-1-phenylethyl)-phenyl-sulfanylidene-λ5-phosphane has a molecular weight of 321.34 g/mol, XLogP of 3.37, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methoxy-(2-nitro-1-phenylethyl)-phenyl-sulfanylidene-λ5-phosphane is sourced from PubChem (CID 134936191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).