3-[4,5-bis(methoxycarbonyl)-2,6-dihydro-1,3-oxazin-3-yl]-4-fluorobenzenesulfonic acid

C14H14FNO8S — CID 168632765

IUPAC3-[4,5-bis(methoxycarbonyl)-2,6-dihydro-1,3-oxazin-3-yl]-4-fluorobenzenesulfonic acid
SMILESCOC(=O)C1=C(C(=O)OC)N(c2cc(S(=O)(=O)O)ccc2F)COC1
InChIInChI=1S/C14H14FNO8S/c1-22-13(17)9-6-24-7-16(12(9)14(18)23-2)11-5-8(25(19,20)21)3-4-10(11)15/h3-5H,6-7H2,1-2H3,(H,19,20,21)
InChIKeyIVTQWTAZRNEPPI-UHFFFAOYSA-N
MW375.33 g/mol
LogP0.47
Rot. Bonds4

About 3-[4,5-bis(methoxycarbonyl)-2,6-dihydro-1,3-oxazin-3-yl]-4-fluorobenzenesulfonic acid

3-[4,5-bis(methoxycarbonyl)-2,6-dihydro-1,3-oxazin-3-yl]-4-fluorobenzenesulfonic acid (PubChem CID 168632765) has the molecular formula C14H14FNO8S and a molecular weight of 375.33 g/mol. Its IUPAC name is 3-[4,5-bis(methoxycarbonyl)-2,6-dihydro-1,3-oxazin-3-yl]-4-fluorobenzenesulfonic acid.

Molecular Properties

Compound Name3-[4,5-bis(methoxycarbonyl)-2,6-dihydro-1,3-oxazin-3-yl]-4-fluorobenzenesulfonic acid
PubChem CID168632765
Molecular FormulaC14H14FNO8S
Molecular Weight375.33 g/mol
Exact Mass375.04
IUPAC Name3-[4,5-bis(methoxycarbonyl)-2,6-dihydro-1,3-oxazin-3-yl]-4-fluorobenzenesulfonic acid
SMILESCOC(=O)C1=C(C(=O)OC)N(c2cc(S(=O)(=O)O)ccc2F)COC1
InChIInChI=1S/C14H14FNO8S/c1-22-13(17)9-6-24-7-16(12(9)14(18)23-2)11-5-8(25(19,20)21)3-4-10(11)15/h3-5H,6-7H2,1-2H3,(H,19,20,21)
InChIKeyIVTQWTAZRNEPPI-UHFFFAOYSA-N
XLogP0.47
TPSA119.44 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.33
LogP ≤ 50.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[4,5-bis(methoxycarbonyl)-2,6-dihydro-1,3-oxazin-3-yl]-4-fluorobenzenesulfonic acid?
The IUPAC name of 3-[4,5-bis(methoxycarbonyl)-2,6-dihydro-1,3-oxazin-3-yl]-4-fluorobenzenesulfonic acid (CID 168632765) is 3-[4,5-bis(methoxycarbonyl)-2,6-dihydro-1,3-oxazin-3-yl]-4-fluorobenzenesulfonic acid.
What is the SMILES notation for 3-[4,5-bis(methoxycarbonyl)-2,6-dihydro-1,3-oxazin-3-yl]-4-fluorobenzenesulfonic acid?
The canonical SMILES for 3-[4,5-bis(methoxycarbonyl)-2,6-dihydro-1,3-oxazin-3-yl]-4-fluorobenzenesulfonic acid is COC(=O)C1=C(C(=O)OC)N(c2cc(S(=O)(=O)O)ccc2F)COC1.
What is the InChIKey of 3-[4,5-bis(methoxycarbonyl)-2,6-dihydro-1,3-oxazin-3-yl]-4-fluorobenzenesulfonic acid?
The InChIKey is IVTQWTAZRNEPPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14FNO8S/c1-22-13(17)9-6-24-7-16(12(9)14(18)23-2)11-5-8(25(19,20)21)3-4-10(11)15/h3-5H,6-7H2,1-2H3,(H,19,20,21).
What are the key properties of 3-[4,5-bis(methoxycarbonyl)-2,6-dihydro-1,3-oxazin-3-yl]-4-fluorobenzenesulfonic acid?
3-[4,5-bis(methoxycarbonyl)-2,6-dihydro-1,3-oxazin-3-yl]-4-fluorobenzenesulfonic acid has a molecular weight of 375.33 g/mol, XLogP of 0.47, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4,5-bis(methoxycarbonyl)-2,6-dihydro-1,3-oxazin-3-yl]-4-fluorobenzenesulfonic acid is sourced from PubChem (CID 168632765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).