1,3,5-trimethoxy-2-[2-[(4-methoxyphenyl)methylsulfonyl]-2-nitroethenyl]benzene

C19H21NO8S — CID 68940905

IUPAC1,3,5-trimethoxy-2-[2-[(4-methoxyphenyl)methylsulfonyl]-2-nitroethenyl]benzene
SMILESCOc1ccc(CS(=O)(=O)C(=Cc2c(OC)cc(OC)cc2OC)[N+](=O)[O-])cc1
InChIInChI=1S/C19H21NO8S/c1-25-14-7-5-13(6-8-14)12-29(23,24)19(20(21)22)11-16-17(27-3)9-15(26-2)10-18(16)28-4/h5-11H,12H2,1-4H3
InChIKeyFJSJOIRKMJHWHJ-UHFFFAOYSA-N
MW423.44 g/mol
LogP2.91
Rot. Bonds9

About 1,3,5-trimethoxy-2-[2-[(4-methoxyphenyl)methylsulfonyl]-2-nitroethenyl]benzene

1,3,5-trimethoxy-2-[2-[(4-methoxyphenyl)methylsulfonyl]-2-nitroethenyl]benzene (PubChem CID 68940905) has the molecular formula C19H21NO8S and a molecular weight of 423.44 g/mol. Its IUPAC name is 1,3,5-trimethoxy-2-[2-[(4-methoxyphenyl)methylsulfonyl]-2-nitroethenyl]benzene.

Molecular Properties

Compound Name1,3,5-trimethoxy-2-[2-[(4-methoxyphenyl)methylsulfonyl]-2-nitroethenyl]benzene
PubChem CID68940905
Molecular FormulaC19H21NO8S
Molecular Weight423.44 g/mol
Exact Mass423.10
IUPAC Name1,3,5-trimethoxy-2-[2-[(4-methoxyphenyl)methylsulfonyl]-2-nitroethenyl]benzene
SMILESCOc1ccc(CS(=O)(=O)C(=Cc2c(OC)cc(OC)cc2OC)[N+](=O)[O-])cc1
InChIInChI=1S/C19H21NO8S/c1-25-14-7-5-13(6-8-14)12-29(23,24)19(20(21)22)11-16-17(27-3)9-15(26-2)10-18(16)28-4/h5-11H,12H2,1-4H3
InChIKeyFJSJOIRKMJHWHJ-UHFFFAOYSA-N
XLogP2.91
TPSA114.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.44
LogP ≤ 52.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

2-[2-[(4-fluorophenyl)methylsulfonyl]-2-nitroethenyl]-1,3,5-trimethoxybenzene
CID 68949558
2-[(4-methoxyphenyl)methylsulfonyl]-3-(2,4,6-trimethoxyphenyl)prop-2-enenitrile
CID 68943321
1-[(Z)-2-[(3,4-dimethoxyphenyl)methylsulfonyl]-2-nitroethenyl]-2,3,4,5,6-pentafluorobenzene
CID 87630680
2-[(4-fluorophenyl)methylsulfonyl]-3-(2,4,6-trimethoxyphenyl)prop-2-enenitrile
CID 68948643
(E)-2-[(4-chlorophenyl)methylsulfonyl]-3-(2,4,6-trimethoxyphenyl)prop-2-enenitrile
CID 68949487
1,3,5-trimethoxy-2-(4-methyl-2-nitropent-1-enyl)benzene
CID 76949337
(E)-1-(4-bromophenyl)-2-[(4-chlorophenyl)methylsulfonyl]-3-(2,4,6-trimethoxyphenyl)prop-2-en-1-one
CID 52945449
1-(4-bromophenyl)-2-[(4-chlorophenyl)methylsulfonyl]-3-(2,4,6-trimethoxyphenyl)prop-2-en-1-one
CID 68539363
(Z)-3-(4-fluoro-3-nitrophenyl)-2-[(4-methoxyphenyl)methylsulfonyl]prop-2-enenitrile
CID 68943900
2-(3,4-dihydroxyphenyl)-N-(4-methoxyphenyl)-1-nitroethenesulfonamide
CID 68943988
2,4-dimethoxy-1-[(Z)-2-nitroprop-1-enyl]benzene
CID 5374508
(4-methoxyphenyl)methanol;nitric acid
CID 71402449

Frequently Asked Questions

What is the IUPAC name of 1,3,5-trimethoxy-2-[2-[(4-methoxyphenyl)methylsulfonyl]-2-nitroethenyl]benzene?
The IUPAC name of 1,3,5-trimethoxy-2-[2-[(4-methoxyphenyl)methylsulfonyl]-2-nitroethenyl]benzene (CID 68940905) is 1,3,5-trimethoxy-2-[2-[(4-methoxyphenyl)methylsulfonyl]-2-nitroethenyl]benzene.
What is the SMILES notation for 1,3,5-trimethoxy-2-[2-[(4-methoxyphenyl)methylsulfonyl]-2-nitroethenyl]benzene?
The canonical SMILES for 1,3,5-trimethoxy-2-[2-[(4-methoxyphenyl)methylsulfonyl]-2-nitroethenyl]benzene is COc1ccc(CS(=O)(=O)C(=Cc2c(OC)cc(OC)cc2OC)[N+](=O)[O-])cc1.
What is the InChIKey of 1,3,5-trimethoxy-2-[2-[(4-methoxyphenyl)methylsulfonyl]-2-nitroethenyl]benzene?
The InChIKey is FJSJOIRKMJHWHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21NO8S/c1-25-14-7-5-13(6-8-14)12-29(23,24)19(20(21)22)11-16-17(27-3)9-15(26-2)10-18(16)28-4/h5-11H,12H2,1-4H3.
What are the key properties of 1,3,5-trimethoxy-2-[2-[(4-methoxyphenyl)methylsulfonyl]-2-nitroethenyl]benzene?
1,3,5-trimethoxy-2-[2-[(4-methoxyphenyl)methylsulfonyl]-2-nitroethenyl]benzene has a molecular weight of 423.44 g/mol, XLogP of 2.91, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3,5-trimethoxy-2-[2-[(4-methoxyphenyl)methylsulfonyl]-2-nitroethenyl]benzene is sourced from PubChem (CID 68940905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).