1-ethoxy-2-methoxy-3-[(E)-2-(4-nitrophenyl)sulfonylethenyl]benzene

C17H17NO6S — CID 9036231

IUPAC1-ethoxy-2-methoxy-3-[(E)-2-(4-nitrophenyl)sulfonylethenyl]benzene
SMILESCCOc1cccc(/C=C/S(=O)(=O)c2ccc([N+](=O)[O-])cc2)c1OC
InChIInChI=1S/C17H17NO6S/c1-3-24-16-6-4-5-13(17(16)23-2)11-12-25(21,22)15-9-7-14(8-10-15)18(19)20/h4-12H,3H2,1-2H3/b12-11+
InChIKeyARHBSAKZPGEGIE-VAWYXSNFSA-N
MW363.39 g/mol
LogP3.45
Rot. Bonds7

About 1-ethoxy-2-methoxy-3-[(E)-2-(4-nitrophenyl)sulfonylethenyl]benzene

1-ethoxy-2-methoxy-3-[(E)-2-(4-nitrophenyl)sulfonylethenyl]benzene (PubChem CID 9036231) has the molecular formula C17H17NO6S and a molecular weight of 363.39 g/mol. Its IUPAC name is 1-ethoxy-2-methoxy-3-[(E)-2-(4-nitrophenyl)sulfonylethenyl]benzene.

Molecular Properties

Compound Name1-ethoxy-2-methoxy-3-[(E)-2-(4-nitrophenyl)sulfonylethenyl]benzene
PubChem CID9036231
Molecular FormulaC17H17NO6S
Molecular Weight363.39 g/mol
Exact Mass363.08
IUPAC Name1-ethoxy-2-methoxy-3-[(E)-2-(4-nitrophenyl)sulfonylethenyl]benzene
SMILESCCOc1cccc(/C=C/S(=O)(=O)c2ccc([N+](=O)[O-])cc2)c1OC
InChIInChI=1S/C17H17NO6S/c1-3-24-16-6-4-5-13(17(16)23-2)11-12-25(21,22)15-9-7-14(8-10-15)18(19)20/h4-12H,3H2,1-2H3/b12-11+
InChIKeyARHBSAKZPGEGIE-VAWYXSNFSA-N
XLogP3.45
TPSA95.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.39
LogP ≤ 53.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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
1,2,3-trimethoxy-4-[(E)-2-(4-nitrophenyl)sulfonylethenyl]benzene
CID 9036121
1-[(E)-2-(4-nitrophenyl)sulfonylethenyl]naphthalene
CID 9036040
1-ethoxy-2-methoxy-3-[(Z)-2-nitrobut-1-enyl]benzene
CID 55016783
1-(difluoromethoxy)-2-ethoxy-4-[(E)-2-(4-nitrophenyl)sulfonylethenyl]benzene
CID 9036294
N-[(E)-(3-ethoxy-2-methoxyphenyl)methylideneamino]-3-nitrobenzamide
CID 110506784
2-ethoxy-1-methoxy-3-[(E)-2-nitroethenyl]benzene
CID 896112
2-ethoxy-1-methoxy-3-[(Z)-2-nitroethenyl]benzene
CID 2060851
(NZ)-N-[(3-ethoxy-2-methoxyphenyl)methylidene]benzenesulfonamide
CID 110518819
1-[(E)-2-(2,4-dinitrophenyl)ethenyl]-2,3-dimethoxybenzene
CID 6263432
N-(2-ethoxyphenyl)-4-nitrobenzenesulfonamide
CID 779776
2-[2-ethoxy-6-[(Z)-2-nitroethenyl]phenoxy]acetate
CID 7476954

Frequently Asked Questions

What is the IUPAC name of 1-ethoxy-2-methoxy-3-[(E)-2-(4-nitrophenyl)sulfonylethenyl]benzene?
The IUPAC name of 1-ethoxy-2-methoxy-3-[(E)-2-(4-nitrophenyl)sulfonylethenyl]benzene (CID 9036231) is 1-ethoxy-2-methoxy-3-[(E)-2-(4-nitrophenyl)sulfonylethenyl]benzene.
What is the SMILES notation for 1-ethoxy-2-methoxy-3-[(E)-2-(4-nitrophenyl)sulfonylethenyl]benzene?
The canonical SMILES for 1-ethoxy-2-methoxy-3-[(E)-2-(4-nitrophenyl)sulfonylethenyl]benzene is CCOc1cccc(/C=C/S(=O)(=O)c2ccc([N+](=O)[O-])cc2)c1OC.
What is the InChIKey of 1-ethoxy-2-methoxy-3-[(E)-2-(4-nitrophenyl)sulfonylethenyl]benzene?
The InChIKey is ARHBSAKZPGEGIE-VAWYXSNFSA-N. The full InChI is InChI=1S/C17H17NO6S/c1-3-24-16-6-4-5-13(17(16)23-2)11-12-25(21,22)15-9-7-14(8-10-15)18(19)20/h4-12H,3H2,1-2H3/b12-11+.
What are the key properties of 1-ethoxy-2-methoxy-3-[(E)-2-(4-nitrophenyl)sulfonylethenyl]benzene?
1-ethoxy-2-methoxy-3-[(E)-2-(4-nitrophenyl)sulfonylethenyl]benzene has a molecular weight of 363.39 g/mol, XLogP of 3.45, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethoxy-2-methoxy-3-[(E)-2-(4-nitrophenyl)sulfonylethenyl]benzene is sourced from PubChem (CID 9036231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).