1-[[methoxy(methyl)phosphoryl]methylsulfanyl]-4-nitrobenzene;methyl-[(4-nitrophenyl)sulfanylmethyl]phosphinic acid

C17H22N2O8P2S2 — CID 159973391

IUPAC1-[[methoxy(methyl)phosphoryl]methylsulfanyl]-4-nitrobenzene;methyl-[(4-nitrophenyl)sulfanylmethyl]phosphinic acid
SMILESCOP(C)(=O)CSc1ccc([N+](=O)[O-])cc1.CP(=O)(O)CSc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C9H12NO4PS.C8H10NO4PS/c1-14-15(2,13)7-16-9-5-3-8(4-6-9)10(11)12;1-14(12,13)6-15-8-4-2-7(3-5-8)9(10)11/h3-6H,7H2,1-2H3;2-5H,6H2,1H3,(H,12,13)
InChIKeyOEVOQDKHMOUZTE-UHFFFAOYSA-N
MW508.45 g/mol
LogP5.74
Rot. Bonds9

About 1-[[methoxy(methyl)phosphoryl]methylsulfanyl]-4-nitrobenzene;methyl-[(4-nitrophenyl)sulfanylmethyl]phosphinic acid

1-[[methoxy(methyl)phosphoryl]methylsulfanyl]-4-nitrobenzene;methyl-[(4-nitrophenyl)sulfanylmethyl]phosphinic acid (PubChem CID 159973391) has the molecular formula C17H22N2O8P2S2 and a molecular weight of 508.45 g/mol. Its IUPAC name is 1-[[methoxy(methyl)phosphoryl]methylsulfanyl]-4-nitrobenzene;methyl-[(4-nitrophenyl)sulfanylmethyl]phosphinic acid.

Molecular Properties

Compound Name1-[[methoxy(methyl)phosphoryl]methylsulfanyl]-4-nitrobenzene;methyl-[(4-nitrophenyl)sulfanylmethyl]phosphinic acid
PubChem CID159973391
Molecular FormulaC17H22N2O8P2S2
Molecular Weight508.45 g/mol
Exact Mass508.03
IUPAC Name1-[[methoxy(methyl)phosphoryl]methylsulfanyl]-4-nitrobenzene;methyl-[(4-nitrophenyl)sulfanylmethyl]phosphinic acid
SMILESCOP(C)(=O)CSc1ccc([N+](=O)[O-])cc1.CP(=O)(O)CSc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C9H12NO4PS.C8H10NO4PS/c1-14-15(2,13)7-16-9-5-3-8(4-6-9)10(11)12;1-14(12,13)6-15-8-4-2-7(3-5-8)9(10)11/h3-6H,7H2,1-2H3;2-5H,6H2,1H3,(H,12,13)
InChIKeyOEVOQDKHMOUZTE-UHFFFAOYSA-N
XLogP5.74
TPSA149.88 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.45
LogP ≤ 55.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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

1-(diethoxyphosphorylmethylsulfanyl)-4-nitrobenzene
CID 156816877
magnesium;carbanide;ethoxy(ethyl)phosphinic acid;1-[[ethoxy(methyl)phosphoryl]methylsulfanyl]-4-nitrobenzene;1-[ethyl(methyl)phosphoryl]oxyethane;4-nitrobenzenethiol;bromide
CID 157087386
ethyl-[(4-nitrophenyl)sulfanylmethyl]phosphinous acid
CID 156816975
3-amino-6-(4-methylphenyl)pyrazine-2-carboxylic acid;1-[3-amino-6-(4-methylphenyl)pyrazin-2-yl]-2-[4-[[methoxy(methyl)phosphoryl]methylsulfonyl]phenyl]ethanone;1-[[methoxy(methyl)phosphoryl]methylsulfanyl]-4-nitrobenzene;4-[[methoxy(methyl)phosphoryl]methylsulfonyl]aniline;1-[[methoxy(methyl)phosphoryl]methylsulfonyl]-4-nitrobenzene;methyl-[(4-nitrophenyl)sulfanylmethyl]phosphinic acid
CID 162124351
2-(4-nitrophenyl)sulfanylacetate
CID 6949291
2-(4-nitrophenyl)sulfanylethane-1,1-diol
CID 71154077
1-(2-ethoxyethylsulfanyl)-4-nitrobenzene
CID 57275569
2-hydroxypropoxy-(4-nitrophenyl)sulfanylphosphinic acid
CID 102409072
methyl 2-amino-4-(4-nitrophenyl)sulfanylbutanoate
CID 63034104
1-butylsulfanyl-4-nitrobenzene
CID 12617397
propan-2-yl 2-(4-nitrophenyl)sulfanylacetate
CID 15013409
1-diethoxyphosphorylsulfanyl-4-nitrobenzene
CID 3032440

Frequently Asked Questions

What is the IUPAC name of 1-[[methoxy(methyl)phosphoryl]methylsulfanyl]-4-nitrobenzene;methyl-[(4-nitrophenyl)sulfanylmethyl]phosphinic acid?
The IUPAC name of 1-[[methoxy(methyl)phosphoryl]methylsulfanyl]-4-nitrobenzene;methyl-[(4-nitrophenyl)sulfanylmethyl]phosphinic acid (CID 159973391) is 1-[[methoxy(methyl)phosphoryl]methylsulfanyl]-4-nitrobenzene;methyl-[(4-nitrophenyl)sulfanylmethyl]phosphinic acid.
What is the SMILES notation for 1-[[methoxy(methyl)phosphoryl]methylsulfanyl]-4-nitrobenzene;methyl-[(4-nitrophenyl)sulfanylmethyl]phosphinic acid?
The canonical SMILES for 1-[[methoxy(methyl)phosphoryl]methylsulfanyl]-4-nitrobenzene;methyl-[(4-nitrophenyl)sulfanylmethyl]phosphinic acid is COP(C)(=O)CSc1ccc([N+](=O)[O-])cc1.CP(=O)(O)CSc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 1-[[methoxy(methyl)phosphoryl]methylsulfanyl]-4-nitrobenzene;methyl-[(4-nitrophenyl)sulfanylmethyl]phosphinic acid?
The InChIKey is OEVOQDKHMOUZTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12NO4PS.C8H10NO4PS/c1-14-15(2,13)7-16-9-5-3-8(4-6-9)10(11)12;1-14(12,13)6-15-8-4-2-7(3-5-8)9(10)11/h3-6H,7H2,1-2H3;2-5H,6H2,1H3,(H,12,13).
What are the key properties of 1-[[methoxy(methyl)phosphoryl]methylsulfanyl]-4-nitrobenzene;methyl-[(4-nitrophenyl)sulfanylmethyl]phosphinic acid?
1-[[methoxy(methyl)phosphoryl]methylsulfanyl]-4-nitrobenzene;methyl-[(4-nitrophenyl)sulfanylmethyl]phosphinic acid has a molecular weight of 508.45 g/mol, XLogP of 5.74, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[methoxy(methyl)phosphoryl]methylsulfanyl]-4-nitrobenzene;methyl-[(4-nitrophenyl)sulfanylmethyl]phosphinic acid is sourced from PubChem (CID 159973391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).