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

C16H19NO9S — CID 168631425

IUPAC4-[4,5-bis(methoxycarbonyl)-2,6-dihydro-1,3-oxazin-3-yl]-5-methoxy-2-methylbenzenesulfonic acid
SMILESCOC(=O)C1=C(C(=O)OC)N(c2cc(C)c(S(=O)(=O)O)cc2OC)COC1
InChIInChI=1S/C16H19NO9S/c1-9-5-11(12(23-2)6-13(9)27(20,21)22)17-8-26-7-10(15(18)24-3)14(17)16(19)25-4/h5-6H,7-8H2,1-4H3,(H,20,21,22)
InChIKeyRNNZGPGHWGSACP-UHFFFAOYSA-N
MW401.39 g/mol
LogP0.64
Rot. Bonds5

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

4-[4,5-bis(methoxycarbonyl)-2,6-dihydro-1,3-oxazin-3-yl]-5-methoxy-2-methylbenzenesulfonic acid (PubChem CID 168631425) has the molecular formula C16H19NO9S and a molecular weight of 401.39 g/mol. Its IUPAC name is 4-[4,5-bis(methoxycarbonyl)-2,6-dihydro-1,3-oxazin-3-yl]-5-methoxy-2-methylbenzenesulfonic acid.

Molecular Properties

Compound Name4-[4,5-bis(methoxycarbonyl)-2,6-dihydro-1,3-oxazin-3-yl]-5-methoxy-2-methylbenzenesulfonic acid
PubChem CID168631425
Molecular FormulaC16H19NO9S
Molecular Weight401.39 g/mol
Exact Mass401.08
IUPAC Name4-[4,5-bis(methoxycarbonyl)-2,6-dihydro-1,3-oxazin-3-yl]-5-methoxy-2-methylbenzenesulfonic acid
SMILESCOC(=O)C1=C(C(=O)OC)N(c2cc(C)c(S(=O)(=O)O)cc2OC)COC1
InChIInChI=1S/C16H19NO9S/c1-9-5-11(12(23-2)6-13(9)27(20,21)22)17-8-26-7-10(15(18)24-3)14(17)16(19)25-4/h5-6H,7-8H2,1-4H3,(H,20,21,22)
InChIKeyRNNZGPGHWGSACP-UHFFFAOYSA-N
XLogP0.64
TPSA128.67 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.39
LogP ≤ 50.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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 4-[4,5-bis(methoxycarbonyl)-2,6-dihydro-1,3-oxazin-3-yl]-5-methoxy-2-methylbenzenesulfonic acid?
The IUPAC name of 4-[4,5-bis(methoxycarbonyl)-2,6-dihydro-1,3-oxazin-3-yl]-5-methoxy-2-methylbenzenesulfonic acid (CID 168631425) is 4-[4,5-bis(methoxycarbonyl)-2,6-dihydro-1,3-oxazin-3-yl]-5-methoxy-2-methylbenzenesulfonic acid.
What is the SMILES notation for 4-[4,5-bis(methoxycarbonyl)-2,6-dihydro-1,3-oxazin-3-yl]-5-methoxy-2-methylbenzenesulfonic acid?
The canonical SMILES for 4-[4,5-bis(methoxycarbonyl)-2,6-dihydro-1,3-oxazin-3-yl]-5-methoxy-2-methylbenzenesulfonic acid is COC(=O)C1=C(C(=O)OC)N(c2cc(C)c(S(=O)(=O)O)cc2OC)COC1.
What is the InChIKey of 4-[4,5-bis(methoxycarbonyl)-2,6-dihydro-1,3-oxazin-3-yl]-5-methoxy-2-methylbenzenesulfonic acid?
The InChIKey is RNNZGPGHWGSACP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19NO9S/c1-9-5-11(12(23-2)6-13(9)27(20,21)22)17-8-26-7-10(15(18)24-3)14(17)16(19)25-4/h5-6H,7-8H2,1-4H3,(H,20,21,22).
What are the key properties of 4-[4,5-bis(methoxycarbonyl)-2,6-dihydro-1,3-oxazin-3-yl]-5-methoxy-2-methylbenzenesulfonic acid?
4-[4,5-bis(methoxycarbonyl)-2,6-dihydro-1,3-oxazin-3-yl]-5-methoxy-2-methylbenzenesulfonic acid has a molecular weight of 401.39 g/mol, XLogP of 0.64, 5 rotatable bonds, 1 hydrogen bond donors, and 9 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]-5-methoxy-2-methylbenzenesulfonic acid is sourced from PubChem (CID 168631425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).