1,2,3,4,5-pentafluoro-6-[(E)-2-(4-methoxy-3-nitrophenyl)sulfonyl-2-nitroethenyl]benzene

C15H7F5N2O7S — CID 87631449

IUPAC1,2,3,4,5-pentafluoro-6-[(E)-2-(4-methoxy-3-nitrophenyl)sulfonyl-2-nitroethenyl]benzene
SMILESCOc1ccc(S(=O)(=O)/C(=C/c2c(F)c(F)c(F)c(F)c2F)[N+](=O)[O-])cc1[N+](=O)[O-]
InChIInChI=1S/C15H7F5N2O7S/c1-29-9-3-2-6(4-8(9)21(23)24)30(27,28)10(22(25)26)5-7-11(16)13(18)15(20)14(19)12(7)17/h2-5H,1H3/b10-5+
InChIKeyLDLULMODADLENF-BJMVGYQFSA-N
MW454.29 g/mol
LogP3.35
Rot. Bonds6

About 1,2,3,4,5-pentafluoro-6-[(E)-2-(4-methoxy-3-nitrophenyl)sulfonyl-2-nitroethenyl]benzene

1,2,3,4,5-pentafluoro-6-[(E)-2-(4-methoxy-3-nitrophenyl)sulfonyl-2-nitroethenyl]benzene (PubChem CID 87631449) has the molecular formula C15H7F5N2O7S and a molecular weight of 454.29 g/mol. Its IUPAC name is 1,2,3,4,5-pentafluoro-6-[(E)-2-(4-methoxy-3-nitrophenyl)sulfonyl-2-nitroethenyl]benzene.

Molecular Properties

Compound Name1,2,3,4,5-pentafluoro-6-[(E)-2-(4-methoxy-3-nitrophenyl)sulfonyl-2-nitroethenyl]benzene
PubChem CID87631449
Molecular FormulaC15H7F5N2O7S
Molecular Weight454.29 g/mol
Exact Mass453.99
IUPAC Name1,2,3,4,5-pentafluoro-6-[(E)-2-(4-methoxy-3-nitrophenyl)sulfonyl-2-nitroethenyl]benzene
SMILESCOc1ccc(S(=O)(=O)/C(=C/c2c(F)c(F)c(F)c(F)c2F)[N+](=O)[O-])cc1[N+](=O)[O-]
InChIInChI=1S/C15H7F5N2O7S/c1-29-9-3-2-6(4-8(9)21(23)24)30(27,28)10(22(25)26)5-7-11(16)13(18)15(20)14(19)12(7)17/h2-5H,1H3/b10-5+
InChIKeyLDLULMODADLENF-BJMVGYQFSA-N
XLogP3.35
TPSA129.65 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.29
LogP ≤ 53.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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
1-methoxy-2-nitro-4-(trifluoromethylsulfonyl)benzene
CID 1380916
(E)-2-[(4-methoxy-3-nitrophenyl)methylsulfonyl]-3-(2,3,4,5,6-pentafluorophenyl)prop-2-enamide
CID 87630917
N,4-dimethoxy-3-nitrobenzenesulfonamide
CID 60700810
1,1,1-trifluoro-N-(4-methoxy-3-nitrophenyl)-N-(trifluoromethylsulfonyl)methanesulfonamide
CID 154774344
N-[(2S)-2-hydroxypropyl]-4-methoxy-3-nitrobenzenesulfonamide
CID 83030727
1-[2-[(3,4-dimethoxyphenyl)methylsulfanyl]-2-nitroethenyl]-2,3,4,5,6-pentafluorobenzene
CID 91190229
N-(4-hydroxybutan-2-yl)-4-methoxy-3-nitrobenzenesulfonamide
CID 115477856
N-(1,3-dihydroxypropan-2-yl)-4-methoxy-3-nitrobenzenesulfonamide
CID 65314295
1,2-bis(4-methoxy-3-nitrophenyl)ethane-1,2-dione
CID 3126152
2-fluoro-6-methoxy-3-nitrobenzaldehyde
CID 138561888
3,4-difluoro-N-(3-fluoro-4-methoxyphenyl)-5-nitrobenzenesulfonamide
CID 22465638

Frequently Asked Questions

What is the IUPAC name of 1,2,3,4,5-pentafluoro-6-[(E)-2-(4-methoxy-3-nitrophenyl)sulfonyl-2-nitroethenyl]benzene?
The IUPAC name of 1,2,3,4,5-pentafluoro-6-[(E)-2-(4-methoxy-3-nitrophenyl)sulfonyl-2-nitroethenyl]benzene (CID 87631449) is 1,2,3,4,5-pentafluoro-6-[(E)-2-(4-methoxy-3-nitrophenyl)sulfonyl-2-nitroethenyl]benzene.
What is the SMILES notation for 1,2,3,4,5-pentafluoro-6-[(E)-2-(4-methoxy-3-nitrophenyl)sulfonyl-2-nitroethenyl]benzene?
The canonical SMILES for 1,2,3,4,5-pentafluoro-6-[(E)-2-(4-methoxy-3-nitrophenyl)sulfonyl-2-nitroethenyl]benzene is COc1ccc(S(=O)(=O)/C(=C/c2c(F)c(F)c(F)c(F)c2F)[N+](=O)[O-])cc1[N+](=O)[O-].
What is the InChIKey of 1,2,3,4,5-pentafluoro-6-[(E)-2-(4-methoxy-3-nitrophenyl)sulfonyl-2-nitroethenyl]benzene?
The InChIKey is LDLULMODADLENF-BJMVGYQFSA-N. The full InChI is InChI=1S/C15H7F5N2O7S/c1-29-9-3-2-6(4-8(9)21(23)24)30(27,28)10(22(25)26)5-7-11(16)13(18)15(20)14(19)12(7)17/h2-5H,1H3/b10-5+.
What are the key properties of 1,2,3,4,5-pentafluoro-6-[(E)-2-(4-methoxy-3-nitrophenyl)sulfonyl-2-nitroethenyl]benzene?
1,2,3,4,5-pentafluoro-6-[(E)-2-(4-methoxy-3-nitrophenyl)sulfonyl-2-nitroethenyl]benzene has a molecular weight of 454.29 g/mol, XLogP of 3.35, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,3,4,5-pentafluoro-6-[(E)-2-(4-methoxy-3-nitrophenyl)sulfonyl-2-nitroethenyl]benzene is sourced from PubChem (CID 87631449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).