8-[4,5-bis(methoxycarbonyl)-2,6-dihydro-1,3-oxazin-3-yl]naphthalene-1-sulfonic acid

C18H17NO8S — CID 168636225

IUPAC8-[4,5-bis(methoxycarbonyl)-2,6-dihydro-1,3-oxazin-3-yl]naphthalene-1-sulfonic acid
SMILESCOC(=O)C1=C(C(=O)OC)N(c2cccc3cccc(S(=O)(=O)O)c23)COC1
InChIInChI=1S/C18H17NO8S/c1-25-17(20)12-9-27-10-19(16(12)18(21)26-2)13-7-3-5-11-6-4-8-14(15(11)13)28(22,23)24/h3-8H,9-10H2,1-2H3,(H,22,23,24)
InChIKeyYTXRFFFNJXQTRI-UHFFFAOYSA-N
MW407.40 g/mol
LogP1.48
Rot. Bonds4

About 8-[4,5-bis(methoxycarbonyl)-2,6-dihydro-1,3-oxazin-3-yl]naphthalene-1-sulfonic acid

8-[4,5-bis(methoxycarbonyl)-2,6-dihydro-1,3-oxazin-3-yl]naphthalene-1-sulfonic acid (PubChem CID 168636225) has the molecular formula C18H17NO8S and a molecular weight of 407.40 g/mol. Its IUPAC name is 8-[4,5-bis(methoxycarbonyl)-2,6-dihydro-1,3-oxazin-3-yl]naphthalene-1-sulfonic acid.

Molecular Properties

Compound Name8-[4,5-bis(methoxycarbonyl)-2,6-dihydro-1,3-oxazin-3-yl]naphthalene-1-sulfonic acid
PubChem CID168636225
Molecular FormulaC18H17NO8S
Molecular Weight407.40 g/mol
Exact Mass407.07
IUPAC Name8-[4,5-bis(methoxycarbonyl)-2,6-dihydro-1,3-oxazin-3-yl]naphthalene-1-sulfonic acid
SMILESCOC(=O)C1=C(C(=O)OC)N(c2cccc3cccc(S(=O)(=O)O)c23)COC1
InChIInChI=1S/C18H17NO8S/c1-25-17(20)12-9-27-10-19(16(12)18(21)26-2)13-7-3-5-11-6-4-8-14(15(11)13)28(22,23)24/h3-8H,9-10H2,1-2H3,(H,22,23,24)
InChIKeyYTXRFFFNJXQTRI-UHFFFAOYSA-N
XLogP1.48
TPSA119.44 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.40
LogP ≤ 51.48
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

2-[4,5-bis(methoxycarbonyl)-2,6-dihydro-1,3-oxazin-3-yl]-5-chlorobenzenesulfonic acid
CID 168636140
dimethyl 3-(2-piperidin-1-ylsulfonylphenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168633167
4-[4,5-bis(methoxycarbonyl)-2,6-dihydro-1,3-oxazin-3-yl]-5-methoxy-2-methylbenzenesulfonic acid
CID 168631425
2-[4,5-bis(methoxycarbonyl)-2,6-dihydro-1,3-oxazin-3-yl]benzoic acid
CID 168601308
4-[4,5-bis(methoxycarbonyl)-2,6-dihydro-1,3-oxazin-3-yl]benzenesulfonic acid
CID 168601317
dimethyl 3-[2-(dicyclohexylsulfamoyl)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168634697
dimethyl 3-(2,3-dihydro-1H-inden-4-yl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168631901
dimethyl 3-(4-methyl-2-methylsulfonylphenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168635544
dimethyl 3-(1,2,3,4-tetrahydroisoquinolin-5-yl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168633376
dimethyl 3-[2-(methylcarbamoyl)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168635834
dimethyl 3-(2-propanoylphenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168632752
dimethyl 3-(2-nitrophenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168601106

Frequently Asked Questions

What is the IUPAC name of 8-[4,5-bis(methoxycarbonyl)-2,6-dihydro-1,3-oxazin-3-yl]naphthalene-1-sulfonic acid?
The IUPAC name of 8-[4,5-bis(methoxycarbonyl)-2,6-dihydro-1,3-oxazin-3-yl]naphthalene-1-sulfonic acid (CID 168636225) is 8-[4,5-bis(methoxycarbonyl)-2,6-dihydro-1,3-oxazin-3-yl]naphthalene-1-sulfonic acid.
What is the SMILES notation for 8-[4,5-bis(methoxycarbonyl)-2,6-dihydro-1,3-oxazin-3-yl]naphthalene-1-sulfonic acid?
The canonical SMILES for 8-[4,5-bis(methoxycarbonyl)-2,6-dihydro-1,3-oxazin-3-yl]naphthalene-1-sulfonic acid is COC(=O)C1=C(C(=O)OC)N(c2cccc3cccc(S(=O)(=O)O)c23)COC1.
What is the InChIKey of 8-[4,5-bis(methoxycarbonyl)-2,6-dihydro-1,3-oxazin-3-yl]naphthalene-1-sulfonic acid?
The InChIKey is YTXRFFFNJXQTRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17NO8S/c1-25-17(20)12-9-27-10-19(16(12)18(21)26-2)13-7-3-5-11-6-4-8-14(15(11)13)28(22,23)24/h3-8H,9-10H2,1-2H3,(H,22,23,24).
What are the key properties of 8-[4,5-bis(methoxycarbonyl)-2,6-dihydro-1,3-oxazin-3-yl]naphthalene-1-sulfonic acid?
8-[4,5-bis(methoxycarbonyl)-2,6-dihydro-1,3-oxazin-3-yl]naphthalene-1-sulfonic acid has a molecular weight of 407.40 g/mol, XLogP of 1.48, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[4,5-bis(methoxycarbonyl)-2,6-dihydro-1,3-oxazin-3-yl]naphthalene-1-sulfonic acid is sourced from PubChem (CID 168636225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).