1,2,3-trimethoxy-4-[(E)-2-(4-nitrophenyl)sulfonylethenyl]benzene

C17H17NO7S — CID 9036121

IUPAC1,2,3-trimethoxy-4-[(E)-2-(4-nitrophenyl)sulfonylethenyl]benzene
SMILESCOc1ccc(/C=C/S(=O)(=O)c2ccc([N+](=O)[O-])cc2)c(OC)c1OC
InChIInChI=1S/C17H17NO7S/c1-23-15-9-4-12(16(24-2)17(15)25-3)10-11-26(21,22)14-7-5-13(6-8-14)18(19)20/h4-11H,1-3H3/b11-10+
InChIKeySBAJYMBEYIJDIE-ZHACJKMWSA-N
MW379.39 g/mol
LogP3.07
Rot. Bonds7

About 1,2,3-trimethoxy-4-[(E)-2-(4-nitrophenyl)sulfonylethenyl]benzene

1,2,3-trimethoxy-4-[(E)-2-(4-nitrophenyl)sulfonylethenyl]benzene (PubChem CID 9036121) has the molecular formula C17H17NO7S and a molecular weight of 379.39 g/mol. Its IUPAC name is 1,2,3-trimethoxy-4-[(E)-2-(4-nitrophenyl)sulfonylethenyl]benzene.

Molecular Properties

Compound Name1,2,3-trimethoxy-4-[(E)-2-(4-nitrophenyl)sulfonylethenyl]benzene
PubChem CID9036121
Molecular FormulaC17H17NO7S
Molecular Weight379.39 g/mol
Exact Mass379.07
IUPAC Name1,2,3-trimethoxy-4-[(E)-2-(4-nitrophenyl)sulfonylethenyl]benzene
SMILESCOc1ccc(/C=C/S(=O)(=O)c2ccc([N+](=O)[O-])cc2)c(OC)c1OC
InChIInChI=1S/C17H17NO7S/c1-23-15-9-4-12(16(24-2)17(15)25-3)10-11-26(21,22)14-7-5-13(6-8-14)18(19)20/h4-11H,1-3H3/b11-10+
InChIKeySBAJYMBEYIJDIE-ZHACJKMWSA-N
XLogP3.07
TPSA104.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.39
LogP ≤ 53.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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

1-methoxy-2-[(E)-2-(4-nitrophenyl)sulfonylethenyl]benzene
CID 9036138
1-ethoxy-2-methoxy-3-[(E)-2-(4-nitrophenyl)sulfonylethenyl]benzene
CID 9036231
1-[(E)-2-(4-nitrophenyl)sulfonylethenyl]naphthalene
CID 9036040
1,2-dimethoxy-3-[(4-nitrophenyl)sulfonylmethyl]-4-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]benzene
CID 158056126
(Z)-2-(4-nitrophenyl)-3-(2,3,4-trimethoxyphenyl)prop-2-enenitrile
CID 8855410
6-nitro-2-[(E)-2-(2,3,4-trimethoxyphenyl)ethenyl]-1,3-benzothiazole
CID 8861144
1,2,3-trimethoxy-5-[(Z)-2-(4-nitrophenyl)ethenyl]benzene
CID 14256048
2-methoxy-3-nitro-5-[[(E)-2-(2,3,4-trimethoxyphenyl)ethenyl]sulfonylmethyl]pyridine
CID 140612812
1-[(E)-2-(2,4-dinitrophenyl)ethenyl]-2,3-dimethoxybenzene
CID 6263432
1,3,5-trimethoxy-2,4,6-tris[(E)-2-(4-nitrophenyl)ethenyl]benzene
CID 15542576
1,2,3-trimethoxy-4-[(Z)-prop-1-enyl]benzene
CID 20839497
1,2,3-trimethoxy-4-[(E)-2-nitroprop-1-enyl]benzene
CID 6537121

Frequently Asked Questions

What is the IUPAC name of 1,2,3-trimethoxy-4-[(E)-2-(4-nitrophenyl)sulfonylethenyl]benzene?
The IUPAC name of 1,2,3-trimethoxy-4-[(E)-2-(4-nitrophenyl)sulfonylethenyl]benzene (CID 9036121) is 1,2,3-trimethoxy-4-[(E)-2-(4-nitrophenyl)sulfonylethenyl]benzene.
What is the SMILES notation for 1,2,3-trimethoxy-4-[(E)-2-(4-nitrophenyl)sulfonylethenyl]benzene?
The canonical SMILES for 1,2,3-trimethoxy-4-[(E)-2-(4-nitrophenyl)sulfonylethenyl]benzene is COc1ccc(/C=C/S(=O)(=O)c2ccc([N+](=O)[O-])cc2)c(OC)c1OC.
What is the InChIKey of 1,2,3-trimethoxy-4-[(E)-2-(4-nitrophenyl)sulfonylethenyl]benzene?
The InChIKey is SBAJYMBEYIJDIE-ZHACJKMWSA-N. The full InChI is InChI=1S/C17H17NO7S/c1-23-15-9-4-12(16(24-2)17(15)25-3)10-11-26(21,22)14-7-5-13(6-8-14)18(19)20/h4-11H,1-3H3/b11-10+.
What are the key properties of 1,2,3-trimethoxy-4-[(E)-2-(4-nitrophenyl)sulfonylethenyl]benzene?
1,2,3-trimethoxy-4-[(E)-2-(4-nitrophenyl)sulfonylethenyl]benzene has a molecular weight of 379.39 g/mol, XLogP of 3.07, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,3-trimethoxy-4-[(E)-2-(4-nitrophenyl)sulfonylethenyl]benzene is sourced from PubChem (CID 9036121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).