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

C17H12F5NO4S — CID 91190229

IUPAC1-[2-[(3,4-dimethoxyphenyl)methylsulfanyl]-2-nitroethenyl]-2,3,4,5,6-pentafluorobenzene
SMILESCOc1ccc(CSC(=Cc2c(F)c(F)c(F)c(F)c2F)[N+](=O)[O-])cc1OC
InChIInChI=1S/C17H12F5NO4S/c1-26-10-4-3-8(5-11(10)27-2)7-28-12(23(24)25)6-9-13(18)15(20)17(22)16(21)14(9)19/h3-6H,7H2,1-2H3
InChIKeyBFJYPRAFOJMVSE-UHFFFAOYSA-N
MW421.34 g/mol
LogP4.91
Rot. Bonds7

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

1-[2-[(3,4-dimethoxyphenyl)methylsulfanyl]-2-nitroethenyl]-2,3,4,5,6-pentafluorobenzene (PubChem CID 91190229) has the molecular formula C17H12F5NO4S and a molecular weight of 421.34 g/mol. Its IUPAC name is 1-[2-[(3,4-dimethoxyphenyl)methylsulfanyl]-2-nitroethenyl]-2,3,4,5,6-pentafluorobenzene.

Molecular Properties

Compound Name1-[2-[(3,4-dimethoxyphenyl)methylsulfanyl]-2-nitroethenyl]-2,3,4,5,6-pentafluorobenzene
PubChem CID91190229
Molecular FormulaC17H12F5NO4S
Molecular Weight421.34 g/mol
Exact Mass421.04
IUPAC Name1-[2-[(3,4-dimethoxyphenyl)methylsulfanyl]-2-nitroethenyl]-2,3,4,5,6-pentafluorobenzene
SMILESCOc1ccc(CSC(=Cc2c(F)c(F)c(F)c(F)c2F)[N+](=O)[O-])cc1OC
InChIInChI=1S/C17H12F5NO4S/c1-26-10-4-3-8(5-11(10)27-2)7-28-12(23(24)25)6-9-13(18)15(20)17(22)16(21)14(9)19/h3-6H,7H2,1-2H3
InChIKeyBFJYPRAFOJMVSE-UHFFFAOYSA-N
XLogP4.91
TPSA61.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.34
LogP ≤ 54.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

1-[(Z)-2-[(3,4-dimethoxyphenyl)methylsulfonyl]-2-nitroethenyl]-2,3,4,5,6-pentafluorobenzene
CID 87630680
2-[(3,4-dimethoxyphenyl)methylsulfonyl]-3-(2,3,4,5,6-pentafluorophenyl)prop-2-enamide
CID 91199805
(E)-2-[(4-methoxy-3-nitrophenyl)methylsulfonyl]-3-(2,3,4,5,6-pentafluorophenyl)prop-2-enamide
CID 87630917
(3,4-dimethoxyphenyl)methyl nitrate;methoxymethane
CID 174862254
1,2,3,4,5-pentafluoro-6-[(E)-2-(4-methoxy-3-nitrophenyl)sulfonyl-2-nitroethenyl]benzene
CID 87631449
1,2-dimethoxy-4-(methylsulfanylmethyl)benzene
CID 12637716
1,2-dimethoxy-4-[(1-nitro-2-phenylethenyl)sulfinylmethyl]benzene
CID 143622361
1,2-dimethoxy-4-(3-nitropropyl)benzene
CID 25270254
2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]ethanol
CID 43502604
(Z)-6-(3,4-dimethoxyphenyl)-5-nitrohex-5-en-2-one
CID 101395050
4-[(E)-4-(3,5-dinitrophenyl)but-3-enyl]-1,2-dimethoxybenzene
CID 88595164
bis[2-[(3,4-dimethoxyphenyl)methyl]-4-nitrophenyl] carbonate
CID 142685893

Frequently Asked Questions

What is the IUPAC name of 1-[2-[(3,4-dimethoxyphenyl)methylsulfanyl]-2-nitroethenyl]-2,3,4,5,6-pentafluorobenzene?
The IUPAC name of 1-[2-[(3,4-dimethoxyphenyl)methylsulfanyl]-2-nitroethenyl]-2,3,4,5,6-pentafluorobenzene (CID 91190229) is 1-[2-[(3,4-dimethoxyphenyl)methylsulfanyl]-2-nitroethenyl]-2,3,4,5,6-pentafluorobenzene.
What is the SMILES notation for 1-[2-[(3,4-dimethoxyphenyl)methylsulfanyl]-2-nitroethenyl]-2,3,4,5,6-pentafluorobenzene?
The canonical SMILES for 1-[2-[(3,4-dimethoxyphenyl)methylsulfanyl]-2-nitroethenyl]-2,3,4,5,6-pentafluorobenzene is COc1ccc(CSC(=Cc2c(F)c(F)c(F)c(F)c2F)[N+](=O)[O-])cc1OC.
What is the InChIKey of 1-[2-[(3,4-dimethoxyphenyl)methylsulfanyl]-2-nitroethenyl]-2,3,4,5,6-pentafluorobenzene?
The InChIKey is BFJYPRAFOJMVSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12F5NO4S/c1-26-10-4-3-8(5-11(10)27-2)7-28-12(23(24)25)6-9-13(18)15(20)17(22)16(21)14(9)19/h3-6H,7H2,1-2H3.
What are the key properties of 1-[2-[(3,4-dimethoxyphenyl)methylsulfanyl]-2-nitroethenyl]-2,3,4,5,6-pentafluorobenzene?
1-[2-[(3,4-dimethoxyphenyl)methylsulfanyl]-2-nitroethenyl]-2,3,4,5,6-pentafluorobenzene has a molecular weight of 421.34 g/mol, XLogP of 4.91, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(3,4-dimethoxyphenyl)methylsulfanyl]-2-nitroethenyl]-2,3,4,5,6-pentafluorobenzene is sourced from PubChem (CID 91190229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).