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

C17H15F2NO6S — CID 9036294

IUPAC1-(difluoromethoxy)-2-ethoxy-4-[(E)-2-(4-nitrophenyl)sulfonylethenyl]benzene
SMILESCCOc1cc(/C=C/S(=O)(=O)c2ccc([N+](=O)[O-])cc2)ccc1OC(F)F
InChIInChI=1S/C17H15F2NO6S/c1-2-25-16-11-12(3-8-15(16)26-17(18)19)9-10-27(23,24)14-6-4-13(5-7-14)20(21)22/h3-11,17H,2H2,1H3/b10-9+
InChIKeyIUFVWJZYVPCZTC-MDZDMXLPSA-N
MW399.37 g/mol
LogP4.04
Rot. Bonds8

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

1-(difluoromethoxy)-2-ethoxy-4-[(E)-2-(4-nitrophenyl)sulfonylethenyl]benzene (PubChem CID 9036294) has the molecular formula C17H15F2NO6S and a molecular weight of 399.37 g/mol. Its IUPAC name is 1-(difluoromethoxy)-2-ethoxy-4-[(E)-2-(4-nitrophenyl)sulfonylethenyl]benzene.

Molecular Properties

Compound Name1-(difluoromethoxy)-2-ethoxy-4-[(E)-2-(4-nitrophenyl)sulfonylethenyl]benzene
PubChem CID9036294
Molecular FormulaC17H15F2NO6S
Molecular Weight399.37 g/mol
Exact Mass399.06
IUPAC Name1-(difluoromethoxy)-2-ethoxy-4-[(E)-2-(4-nitrophenyl)sulfonylethenyl]benzene
SMILESCCOc1cc(/C=C/S(=O)(=O)c2ccc([N+](=O)[O-])cc2)ccc1OC(F)F
InChIInChI=1S/C17H15F2NO6S/c1-2-25-16-11-12(3-8-15(16)26-17(18)19)9-10-27(23,24)14-6-4-13(5-7-14)20(21)22/h3-11,17H,2H2,1H3/b10-9+
InChIKeyIUFVWJZYVPCZTC-MDZDMXLPSA-N
XLogP4.04
TPSA95.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.37
LogP ≤ 54.04
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

(E)-3-[4-(difluoromethoxy)-3-ethoxyphenyl]-1-(4-nitrophenyl)prop-2-en-1-one
CID 8832990
3-[4-(difluoromethoxy)-3-ethoxyphenyl]prop-2-enal
CID 79332023
1-fluoro-4-[(E)-2-(4-nitrophenyl)sulfonylethenyl]benzene
CID 9036054
1-ethoxy-2-methoxy-3-[(E)-2-(4-nitrophenyl)sulfonylethenyl]benzene
CID 9036231
methyl (E)-3-[4-(difluoromethoxy)-3-ethoxyphenyl]prop-2-enoate
CID 71628157
2-[(E)-2-(4-nitrophenyl)sulfonylethenyl]naphthalene
CID 9036194
1-[(E)-2-(4-nitrophenyl)sulfonylethenyl]-4-(trifluoromethyl)benzene
CID 9036037
tert-butyl (E)-3-[4-(difluoromethoxy)-3-ethoxyphenyl]prop-2-enoate
CID 165486704
1,2-bis(methoxymethoxy)-4-[(1E,3E)-4-(4-nitrophenyl)buta-1,3-dienyl]benzene
CID 87641751
[2-ethoxy-4-[(Z)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl] 4-nitrobenzenesulfonate
CID 2267912
3-[4-(difluoromethoxy)-3-ethoxyphenyl]-1-(4-methylphenyl)prop-2-en-1-one
CID 4773903
N-[[2-(difluoromethoxy)-5-nitrophenyl]methyl]-2-methylpropan-2-amine
CID 55148367

Frequently Asked Questions

What is the IUPAC name of 1-(difluoromethoxy)-2-ethoxy-4-[(E)-2-(4-nitrophenyl)sulfonylethenyl]benzene?
The IUPAC name of 1-(difluoromethoxy)-2-ethoxy-4-[(E)-2-(4-nitrophenyl)sulfonylethenyl]benzene (CID 9036294) is 1-(difluoromethoxy)-2-ethoxy-4-[(E)-2-(4-nitrophenyl)sulfonylethenyl]benzene.
What is the SMILES notation for 1-(difluoromethoxy)-2-ethoxy-4-[(E)-2-(4-nitrophenyl)sulfonylethenyl]benzene?
The canonical SMILES for 1-(difluoromethoxy)-2-ethoxy-4-[(E)-2-(4-nitrophenyl)sulfonylethenyl]benzene is CCOc1cc(/C=C/S(=O)(=O)c2ccc([N+](=O)[O-])cc2)ccc1OC(F)F.
What is the InChIKey of 1-(difluoromethoxy)-2-ethoxy-4-[(E)-2-(4-nitrophenyl)sulfonylethenyl]benzene?
The InChIKey is IUFVWJZYVPCZTC-MDZDMXLPSA-N. The full InChI is InChI=1S/C17H15F2NO6S/c1-2-25-16-11-12(3-8-15(16)26-17(18)19)9-10-27(23,24)14-6-4-13(5-7-14)20(21)22/h3-11,17H,2H2,1H3/b10-9+.
What are the key properties of 1-(difluoromethoxy)-2-ethoxy-4-[(E)-2-(4-nitrophenyl)sulfonylethenyl]benzene?
1-(difluoromethoxy)-2-ethoxy-4-[(E)-2-(4-nitrophenyl)sulfonylethenyl]benzene has a molecular weight of 399.37 g/mol, XLogP of 4.04, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(difluoromethoxy)-2-ethoxy-4-[(E)-2-(4-nitrophenyl)sulfonylethenyl]benzene is sourced from PubChem (CID 9036294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).