3-ethenyl-6-[(4-fluorophenyl)sulfonylamino]-2-methoxybenzoic acid

C16H14FNO5S — CID 68863183

IUPAC3-ethenyl-6-[(4-fluorophenyl)sulfonylamino]-2-methoxybenzoic acid
SMILESC=Cc1ccc(NS(=O)(=O)c2ccc(F)cc2)c(C(=O)O)c1OC
InChIInChI=1S/C16H14FNO5S/c1-3-10-4-9-13(14(16(19)20)15(10)23-2)18-24(21,22)12-7-5-11(17)6-8-12/h3-9,18H,1H2,2H3,(H,19,20)
InChIKeyALGPAAUMINNZGQ-UHFFFAOYSA-N
MW351.36 g/mol
LogP2.98
Rot. Bonds6

About 3-ethenyl-6-[(4-fluorophenyl)sulfonylamino]-2-methoxybenzoic acid

3-ethenyl-6-[(4-fluorophenyl)sulfonylamino]-2-methoxybenzoic acid (PubChem CID 68863183) has the molecular formula C16H14FNO5S and a molecular weight of 351.36 g/mol. Its IUPAC name is 3-ethenyl-6-[(4-fluorophenyl)sulfonylamino]-2-methoxybenzoic acid.

Molecular Properties

Compound Name3-ethenyl-6-[(4-fluorophenyl)sulfonylamino]-2-methoxybenzoic acid
PubChem CID68863183
Molecular FormulaC16H14FNO5S
Molecular Weight351.36 g/mol
Exact Mass351.06
IUPAC Name3-ethenyl-6-[(4-fluorophenyl)sulfonylamino]-2-methoxybenzoic acid
SMILESC=Cc1ccc(NS(=O)(=O)c2ccc(F)cc2)c(C(=O)O)c1OC
InChIInChI=1S/C16H14FNO5S/c1-3-10-4-9-13(14(16(19)20)15(10)23-2)18-24(21,22)12-7-5-11(17)6-8-12/h3-9,18H,1H2,2H3,(H,19,20)
InChIKeyALGPAAUMINNZGQ-UHFFFAOYSA-N
XLogP2.98
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.36
LogP ≤ 52.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-ethenyl-6-[(4-fluorophenyl)sulfonylamino]-2-methoxybenzoic acid?
The IUPAC name of 3-ethenyl-6-[(4-fluorophenyl)sulfonylamino]-2-methoxybenzoic acid (CID 68863183) is 3-ethenyl-6-[(4-fluorophenyl)sulfonylamino]-2-methoxybenzoic acid.
What is the SMILES notation for 3-ethenyl-6-[(4-fluorophenyl)sulfonylamino]-2-methoxybenzoic acid?
The canonical SMILES for 3-ethenyl-6-[(4-fluorophenyl)sulfonylamino]-2-methoxybenzoic acid is C=Cc1ccc(NS(=O)(=O)c2ccc(F)cc2)c(C(=O)O)c1OC.
What is the InChIKey of 3-ethenyl-6-[(4-fluorophenyl)sulfonylamino]-2-methoxybenzoic acid?
The InChIKey is ALGPAAUMINNZGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14FNO5S/c1-3-10-4-9-13(14(16(19)20)15(10)23-2)18-24(21,22)12-7-5-11(17)6-8-12/h3-9,18H,1H2,2H3,(H,19,20).
What are the key properties of 3-ethenyl-6-[(4-fluorophenyl)sulfonylamino]-2-methoxybenzoic acid?
3-ethenyl-6-[(4-fluorophenyl)sulfonylamino]-2-methoxybenzoic acid has a molecular weight of 351.36 g/mol, XLogP of 2.98, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethenyl-6-[(4-fluorophenyl)sulfonylamino]-2-methoxybenzoic acid is sourced from PubChem (CID 68863183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).