S-(2-dimethoxyphosphoryloxyethyl) 3-[(4,5-dimethoxy-2-nitrophenyl)methoxycarbonyloxy]-2,2-dimethylpropanethioate

C19H28NO12PS — CID 118333755

IUPACS-(2-dimethoxyphosphoryloxyethyl) 3-[(4,5-dimethoxy-2-nitrophenyl)methoxycarbonyloxy]-2,2-dimethylpropanethioate
SMILESCOc1cc(COC(=O)OCC(C)(C)C(=O)SCCOP(=O)(OC)OC)c([N+](=O)[O-])cc1OC
InChIInChI=1S/C19H28NO12PS/c1-19(2,17(21)34-8-7-32-33(25,28-5)29-6)12-31-18(22)30-11-13-9-15(26-3)16(27-4)10-14(13)20(23)24/h9-10H,7-8,11-12H2,1-6H3
InChIKeyZLOLHNOTFXCYIZ-UHFFFAOYSA-N
MW525.47 g/mol
LogP3.97
Rot. Bonds14

About S-(2-dimethoxyphosphoryloxyethyl) 3-[(4,5-dimethoxy-2-nitrophenyl)methoxycarbonyloxy]-2,2-dimethylpropanethioate

S-(2-dimethoxyphosphoryloxyethyl) 3-[(4,5-dimethoxy-2-nitrophenyl)methoxycarbonyloxy]-2,2-dimethylpropanethioate (PubChem CID 118333755) has the molecular formula C19H28NO12PS and a molecular weight of 525.47 g/mol. Its IUPAC name is S-(2-dimethoxyphosphoryloxyethyl) 3-[(4,5-dimethoxy-2-nitrophenyl)methoxycarbonyloxy]-2,2-dimethylpropanethioate.

Molecular Properties

Compound NameS-(2-dimethoxyphosphoryloxyethyl) 3-[(4,5-dimethoxy-2-nitrophenyl)methoxycarbonyloxy]-2,2-dimethylpropanethioate
PubChem CID118333755
Molecular FormulaC19H28NO12PS
Molecular Weight525.47 g/mol
Exact Mass525.11
IUPAC NameS-(2-dimethoxyphosphoryloxyethyl) 3-[(4,5-dimethoxy-2-nitrophenyl)methoxycarbonyloxy]-2,2-dimethylpropanethioate
SMILESCOc1cc(COC(=O)OCC(C)(C)C(=O)SCCOP(=O)(OC)OC)c([N+](=O)[O-])cc1OC
InChIInChI=1S/C19H28NO12PS/c1-19(2,17(21)34-8-7-32-33(25,28-5)29-6)12-31-18(22)30-11-13-9-15(26-3)16(27-4)10-14(13)20(23)24/h9-10H,7-8,11-12H2,1-6H3
InChIKeyZLOLHNOTFXCYIZ-UHFFFAOYSA-N
XLogP3.97
TPSA158.96 Ų
H-Bond Donors
H-Bond Acceptors13
Rotatable Bonds14
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.47
LogP ≤ 53.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze S-(2-dimethoxyphosphoryloxyethyl) 3-[(4,5-dimethoxy-2-nitrophenyl)methoxycarbonyloxy]-2,2-dimethylpropanethioate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

S-propyl 3-[(4,5-dimethoxy-2-nitrophenyl)methoxycarbonylamino]-2,2-dimethylpropanethioate
CID 90077368
S-(3,3-dimethylbutyl) 3-[(4,5-dimethoxy-2-nitrophenyl)methoxycarbonylamino]-2,2-dimethylpropanethioate
CID 118333711
S-(2-iodoethyl) 3-[(4,5-dimethoxy-2-nitrophenyl)methoxycarbonylamino]-2,2-dimethylpropanethioate
CID 90077434
ethane;S-propyl 3-[(4,5-dimethoxy-2-nitrophenyl)methoxycarbonylamino]-2,2-dimethylpropanethioate
CID 144579876
(4,5-dimethoxy-2-nitrophenyl)methyl methyl carbonate
CID 163219715
(4,5-dimethoxy-2-nitrophenyl)methyl 2-methylbutan-2-yl carbonate
CID 170387678
(4,5-dimethoxy-2-nitrophenyl)methyl carbamoperoxoate
CID 155576632
bis((4,5-dimethoxy-2-nitrophenyl)methyl propanoate);methane
CID 160819658
3-[(4,5-dimethoxy-2-nitrophenyl)methoxy]-3-methylbutan-2-one
CID 59707797
(4,5-dimethoxy-2-nitrophenyl)methyl N-methylcarbamate;ethane
CID 170600738
1-(4,5-dimethoxy-2-nitrophenyl)butan-2-one
CID 83008688
(2S)-2-amino-4-[(4,5-dimethoxy-2-nitrophenyl)methoxy]-4-oxobutanoic acid
CID 118912666

Frequently Asked Questions

What is the IUPAC name of S-(2-dimethoxyphosphoryloxyethyl) 3-[(4,5-dimethoxy-2-nitrophenyl)methoxycarbonyloxy]-2,2-dimethylpropanethioate?
The IUPAC name of S-(2-dimethoxyphosphoryloxyethyl) 3-[(4,5-dimethoxy-2-nitrophenyl)methoxycarbonyloxy]-2,2-dimethylpropanethioate (CID 118333755) is S-(2-dimethoxyphosphoryloxyethyl) 3-[(4,5-dimethoxy-2-nitrophenyl)methoxycarbonyloxy]-2,2-dimethylpropanethioate.
What is the SMILES notation for S-(2-dimethoxyphosphoryloxyethyl) 3-[(4,5-dimethoxy-2-nitrophenyl)methoxycarbonyloxy]-2,2-dimethylpropanethioate?
The canonical SMILES for S-(2-dimethoxyphosphoryloxyethyl) 3-[(4,5-dimethoxy-2-nitrophenyl)methoxycarbonyloxy]-2,2-dimethylpropanethioate is COc1cc(COC(=O)OCC(C)(C)C(=O)SCCOP(=O)(OC)OC)c([N+](=O)[O-])cc1OC.
What is the InChIKey of S-(2-dimethoxyphosphoryloxyethyl) 3-[(4,5-dimethoxy-2-nitrophenyl)methoxycarbonyloxy]-2,2-dimethylpropanethioate?
The InChIKey is ZLOLHNOTFXCYIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28NO12PS/c1-19(2,17(21)34-8-7-32-33(25,28-5)29-6)12-31-18(22)30-11-13-9-15(26-3)16(27-4)10-14(13)20(23)24/h9-10H,7-8,11-12H2,1-6H3.
What are the key properties of S-(2-dimethoxyphosphoryloxyethyl) 3-[(4,5-dimethoxy-2-nitrophenyl)methoxycarbonyloxy]-2,2-dimethylpropanethioate?
S-(2-dimethoxyphosphoryloxyethyl) 3-[(4,5-dimethoxy-2-nitrophenyl)methoxycarbonyloxy]-2,2-dimethylpropanethioate has a molecular weight of 525.47 g/mol, XLogP of 3.97, 14 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for S-(2-dimethoxyphosphoryloxyethyl) 3-[(4,5-dimethoxy-2-nitrophenyl)methoxycarbonyloxy]-2,2-dimethylpropanethioate is sourced from PubChem (CID 118333755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).