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

C14H15NO8S — CID 168601317

IUPAC4-[4,5-bis(methoxycarbonyl)-2,6-dihydro-1,3-oxazin-3-yl]benzenesulfonic acid
SMILESCOC(=O)C1=C(C(=O)OC)N(c2ccc(S(=O)(=O)O)cc2)COC1
InChIInChI=1S/C14H15NO8S/c1-21-13(16)11-7-23-8-15(12(11)14(17)22-2)9-3-5-10(6-4-9)24(18,19)20/h3-6H,7-8H2,1-2H3,(H,18,19,20)
InChIKeyXVSVQTOCWAHCIC-UHFFFAOYSA-N
MW357.34 g/mol
LogP0.33
Rot. Bonds4

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

4-[4,5-bis(methoxycarbonyl)-2,6-dihydro-1,3-oxazin-3-yl]benzenesulfonic acid (PubChem CID 168601317) has the molecular formula C14H15NO8S and a molecular weight of 357.34 g/mol. Its IUPAC name is 4-[4,5-bis(methoxycarbonyl)-2,6-dihydro-1,3-oxazin-3-yl]benzenesulfonic acid.

Molecular Properties

Compound Name4-[4,5-bis(methoxycarbonyl)-2,6-dihydro-1,3-oxazin-3-yl]benzenesulfonic acid
PubChem CID168601317
Molecular FormulaC14H15NO8S
Molecular Weight357.34 g/mol
Exact Mass357.05
IUPAC Name4-[4,5-bis(methoxycarbonyl)-2,6-dihydro-1,3-oxazin-3-yl]benzenesulfonic acid
SMILESCOC(=O)C1=C(C(=O)OC)N(c2ccc(S(=O)(=O)O)cc2)COC1
InChIInChI=1S/C14H15NO8S/c1-21-13(16)11-7-23-8-15(12(11)14(17)22-2)9-3-5-10(6-4-9)24(18,19)20/h3-6H,7-8H2,1-2H3,(H,18,19,20)
InChIKeyXVSVQTOCWAHCIC-UHFFFAOYSA-N
XLogP0.33
TPSA119.44 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.34
LogP ≤ 50.33
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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Related Compounds

dimethyl 3-(4-ethylsulfonylphenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168632874
dimethyl 3-[4-(trifluoromethylsulfonyl)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168636175
dimethyl 3-(4-cyclopropylsulfonylphenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168635454
dimethyl 3-(4-hydroxyphenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168600765
dimethyl 3-(4-methoxyphenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 102280773
dimethyl 3-[4-(3-methoxypropylsulfamoyl)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168634492
dimethyl 3-[4-(trifluoromethyl)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168631943
dimethyl 3-(4-cyanophenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168600795
dimethyl 3-[3-(methanesulfonamido)-4-methylphenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168632138
dimethyl 3-[4-(trifluoromethoxy)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168600791
dimethyl 3-(3-sulfamoylphenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168631576
dimethyl 3-[4-(1-hydroxy-2-methylpropan-2-yl)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168632800

Frequently Asked Questions

What is the IUPAC name of 4-[4,5-bis(methoxycarbonyl)-2,6-dihydro-1,3-oxazin-3-yl]benzenesulfonic acid?
The IUPAC name of 4-[4,5-bis(methoxycarbonyl)-2,6-dihydro-1,3-oxazin-3-yl]benzenesulfonic acid (CID 168601317) is 4-[4,5-bis(methoxycarbonyl)-2,6-dihydro-1,3-oxazin-3-yl]benzenesulfonic acid.
What is the SMILES notation for 4-[4,5-bis(methoxycarbonyl)-2,6-dihydro-1,3-oxazin-3-yl]benzenesulfonic acid?
The canonical SMILES for 4-[4,5-bis(methoxycarbonyl)-2,6-dihydro-1,3-oxazin-3-yl]benzenesulfonic acid is COC(=O)C1=C(C(=O)OC)N(c2ccc(S(=O)(=O)O)cc2)COC1.
What is the InChIKey of 4-[4,5-bis(methoxycarbonyl)-2,6-dihydro-1,3-oxazin-3-yl]benzenesulfonic acid?
The InChIKey is XVSVQTOCWAHCIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15NO8S/c1-21-13(16)11-7-23-8-15(12(11)14(17)22-2)9-3-5-10(6-4-9)24(18,19)20/h3-6H,7-8H2,1-2H3,(H,18,19,20).
What are the key properties of 4-[4,5-bis(methoxycarbonyl)-2,6-dihydro-1,3-oxazin-3-yl]benzenesulfonic acid?
4-[4,5-bis(methoxycarbonyl)-2,6-dihydro-1,3-oxazin-3-yl]benzenesulfonic acid has a molecular weight of 357.34 g/mol, XLogP of 0.33, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4,5-bis(methoxycarbonyl)-2,6-dihydro-1,3-oxazin-3-yl]benzenesulfonic acid is sourced from PubChem (CID 168601317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).