2-[2-[(4-fluorophenyl)methylsulfonyl]-2-nitroethenyl]-1,3,5-trimethoxybenzene

C18H18FNO7S — CID 68949558

IUPAC2-[2-[(4-fluorophenyl)methylsulfonyl]-2-nitroethenyl]-1,3,5-trimethoxybenzene
SMILESCOc1cc(OC)c(C=C([N+](=O)[O-])S(=O)(=O)Cc2ccc(F)cc2)c(OC)c1
InChIInChI=1S/C18H18FNO7S/c1-25-14-8-16(26-2)15(17(9-14)27-3)10-18(20(21)22)28(23,24)11-12-4-6-13(19)7-5-12/h4-10H,11H2,1-3H3
InChIKeyGQVYPGITPICCOR-UHFFFAOYSA-N
MW411.41 g/mol
LogP3.04
Rot. Bonds8

About 2-[2-[(4-fluorophenyl)methylsulfonyl]-2-nitroethenyl]-1,3,5-trimethoxybenzene

2-[2-[(4-fluorophenyl)methylsulfonyl]-2-nitroethenyl]-1,3,5-trimethoxybenzene (PubChem CID 68949558) has the molecular formula C18H18FNO7S and a molecular weight of 411.41 g/mol. Its IUPAC name is 2-[2-[(4-fluorophenyl)methylsulfonyl]-2-nitroethenyl]-1,3,5-trimethoxybenzene.

Molecular Properties

Compound Name2-[2-[(4-fluorophenyl)methylsulfonyl]-2-nitroethenyl]-1,3,5-trimethoxybenzene
PubChem CID68949558
Molecular FormulaC18H18FNO7S
Molecular Weight411.41 g/mol
Exact Mass411.08
IUPAC Name2-[2-[(4-fluorophenyl)methylsulfonyl]-2-nitroethenyl]-1,3,5-trimethoxybenzene
SMILESCOc1cc(OC)c(C=C([N+](=O)[O-])S(=O)(=O)Cc2ccc(F)cc2)c(OC)c1
InChIInChI=1S/C18H18FNO7S/c1-25-14-8-16(26-2)15(17(9-14)27-3)10-18(20(21)22)28(23,24)11-12-4-6-13(19)7-5-12/h4-10H,11H2,1-3H3
InChIKeyGQVYPGITPICCOR-UHFFFAOYSA-N
XLogP3.04
TPSA104.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.41
LogP ≤ 53.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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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Frequently Asked Questions

What is the IUPAC name of 2-[2-[(4-fluorophenyl)methylsulfonyl]-2-nitroethenyl]-1,3,5-trimethoxybenzene?
The IUPAC name of 2-[2-[(4-fluorophenyl)methylsulfonyl]-2-nitroethenyl]-1,3,5-trimethoxybenzene (CID 68949558) is 2-[2-[(4-fluorophenyl)methylsulfonyl]-2-nitroethenyl]-1,3,5-trimethoxybenzene.
What is the SMILES notation for 2-[2-[(4-fluorophenyl)methylsulfonyl]-2-nitroethenyl]-1,3,5-trimethoxybenzene?
The canonical SMILES for 2-[2-[(4-fluorophenyl)methylsulfonyl]-2-nitroethenyl]-1,3,5-trimethoxybenzene is COc1cc(OC)c(C=C([N+](=O)[O-])S(=O)(=O)Cc2ccc(F)cc2)c(OC)c1.
What is the InChIKey of 2-[2-[(4-fluorophenyl)methylsulfonyl]-2-nitroethenyl]-1,3,5-trimethoxybenzene?
The InChIKey is GQVYPGITPICCOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18FNO7S/c1-25-14-8-16(26-2)15(17(9-14)27-3)10-18(20(21)22)28(23,24)11-12-4-6-13(19)7-5-12/h4-10H,11H2,1-3H3.
What are the key properties of 2-[2-[(4-fluorophenyl)methylsulfonyl]-2-nitroethenyl]-1,3,5-trimethoxybenzene?
2-[2-[(4-fluorophenyl)methylsulfonyl]-2-nitroethenyl]-1,3,5-trimethoxybenzene has a molecular weight of 411.41 g/mol, XLogP of 3.04, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(4-fluorophenyl)methylsulfonyl]-2-nitroethenyl]-1,3,5-trimethoxybenzene is sourced from PubChem (CID 68949558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).