1-[(Z)-2-[(3,4-dimethoxyphenyl)methylsulfonyl]-2-nitroethenyl]-2,3,4,5,6-pentafluorobenzene

C17H12F5NO6S — CID 87630680

IUPAC1-[(Z)-2-[(3,4-dimethoxyphenyl)methylsulfonyl]-2-nitroethenyl]-2,3,4,5,6-pentafluorobenzene
SMILESCOc1ccc(CS(=O)(=O)/C(=C\c2c(F)c(F)c(F)c(F)c2F)[N+](=O)[O-])cc1OC
InChIInChI=1S/C17H12F5NO6S/c1-28-10-4-3-8(5-11(10)29-2)7-30(26,27)12(23(24)25)6-9-13(18)15(20)17(22)16(21)14(9)19/h3-6H,7H2,1-2H3/b12-6-
InChIKeyLQAIYNJFYLMULJ-SDQBBNPISA-N
MW453.34 g/mol
LogP3.59
Rot. Bonds7

About 1-[(Z)-2-[(3,4-dimethoxyphenyl)methylsulfonyl]-2-nitroethenyl]-2,3,4,5,6-pentafluorobenzene

1-[(Z)-2-[(3,4-dimethoxyphenyl)methylsulfonyl]-2-nitroethenyl]-2,3,4,5,6-pentafluorobenzene (PubChem CID 87630680) has the molecular formula C17H12F5NO6S and a molecular weight of 453.34 g/mol. Its IUPAC name is 1-[(Z)-2-[(3,4-dimethoxyphenyl)methylsulfonyl]-2-nitroethenyl]-2,3,4,5,6-pentafluorobenzene.

Molecular Properties

Compound Name1-[(Z)-2-[(3,4-dimethoxyphenyl)methylsulfonyl]-2-nitroethenyl]-2,3,4,5,6-pentafluorobenzene
PubChem CID87630680
Molecular FormulaC17H12F5NO6S
Molecular Weight453.34 g/mol
Exact Mass453.03
IUPAC Name1-[(Z)-2-[(3,4-dimethoxyphenyl)methylsulfonyl]-2-nitroethenyl]-2,3,4,5,6-pentafluorobenzene
SMILESCOc1ccc(CS(=O)(=O)/C(=C\c2c(F)c(F)c(F)c(F)c2F)[N+](=O)[O-])cc1OC
InChIInChI=1S/C17H12F5NO6S/c1-28-10-4-3-8(5-11(10)29-2)7-30(26,27)12(23(24)25)6-9-13(18)15(20)17(22)16(21)14(9)19/h3-6H,7H2,1-2H3/b12-6-
InChIKeyLQAIYNJFYLMULJ-SDQBBNPISA-N
XLogP3.59
TPSA95.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.34
LogP ≤ 53.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[(3,4-dimethoxyphenyl)methylsulfonyl]-3-(2,3,4,5,6-pentafluorophenyl)prop-2-enamide
CID 91199805
2-[2-[(4-fluorophenyl)methylsulfonyl]-2-nitroethenyl]-1,3,5-trimethoxybenzene
CID 68949558
1-[2-[(3,4-dimethoxyphenyl)methylsulfanyl]-2-nitroethenyl]-2,3,4,5,6-pentafluorobenzene
CID 91190229
(E)-2-[(4-methoxy-3-nitrophenyl)methylsulfonyl]-3-(2,3,4,5,6-pentafluorophenyl)prop-2-enamide
CID 87630917
1,3,5-trimethoxy-2-[2-[(4-methoxyphenyl)methylsulfonyl]-2-nitroethenyl]benzene
CID 68940905
1,2,3,4,5-pentafluoro-6-[(E)-2-(4-methoxy-3-nitrophenyl)sulfonyl-2-nitroethenyl]benzene
CID 87631449
(3,4-dimethoxyphenyl)methyl nitrate;methoxymethane
CID 174862254
(3-methoxy-4-nitrophenyl)methanesulfonic acid
CID 139537525
N-[(3,4-dimethoxyphenyl)methyl]-1,1,1-trifluoromethanesulfonamide
CID 138550874
3-(4-ethoxy-3-methoxyphenyl)-2-[(4-fluorophenyl)methylsulfonyl]prop-2-enamide
CID 68946173
1,2-dimethoxy-4-[(1-nitro-2-phenylethenyl)sulfinylmethyl]benzene
CID 143622361
4-[(E)-4-(3,5-dinitrophenyl)but-3-enyl]-1,2-dimethoxybenzene
CID 88595164

Frequently Asked Questions

What is the IUPAC name of 1-[(Z)-2-[(3,4-dimethoxyphenyl)methylsulfonyl]-2-nitroethenyl]-2,3,4,5,6-pentafluorobenzene?
The IUPAC name of 1-[(Z)-2-[(3,4-dimethoxyphenyl)methylsulfonyl]-2-nitroethenyl]-2,3,4,5,6-pentafluorobenzene (CID 87630680) is 1-[(Z)-2-[(3,4-dimethoxyphenyl)methylsulfonyl]-2-nitroethenyl]-2,3,4,5,6-pentafluorobenzene.
What is the SMILES notation for 1-[(Z)-2-[(3,4-dimethoxyphenyl)methylsulfonyl]-2-nitroethenyl]-2,3,4,5,6-pentafluorobenzene?
The canonical SMILES for 1-[(Z)-2-[(3,4-dimethoxyphenyl)methylsulfonyl]-2-nitroethenyl]-2,3,4,5,6-pentafluorobenzene is COc1ccc(CS(=O)(=O)/C(=C\c2c(F)c(F)c(F)c(F)c2F)[N+](=O)[O-])cc1OC.
What is the InChIKey of 1-[(Z)-2-[(3,4-dimethoxyphenyl)methylsulfonyl]-2-nitroethenyl]-2,3,4,5,6-pentafluorobenzene?
The InChIKey is LQAIYNJFYLMULJ-SDQBBNPISA-N. The full InChI is InChI=1S/C17H12F5NO6S/c1-28-10-4-3-8(5-11(10)29-2)7-30(26,27)12(23(24)25)6-9-13(18)15(20)17(22)16(21)14(9)19/h3-6H,7H2,1-2H3/b12-6-.
What are the key properties of 1-[(Z)-2-[(3,4-dimethoxyphenyl)methylsulfonyl]-2-nitroethenyl]-2,3,4,5,6-pentafluorobenzene?
1-[(Z)-2-[(3,4-dimethoxyphenyl)methylsulfonyl]-2-nitroethenyl]-2,3,4,5,6-pentafluorobenzene has a molecular weight of 453.34 g/mol, XLogP of 3.59, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(Z)-2-[(3,4-dimethoxyphenyl)methylsulfonyl]-2-nitroethenyl]-2,3,4,5,6-pentafluorobenzene is sourced from PubChem (CID 87630680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).