[4-[(2-methylpropan-2-yl)oxy]-3-(oxomethylidene)morpholin-2-yl]methyl 4-nitrobenzenesulfonate

C16H20N2O8S — CID 88523468

IUPAC[4-[(2-methylpropan-2-yl)oxy]-3-(oxomethylidene)morpholin-2-yl]methyl 4-nitrobenzenesulfonate
SMILESCC(C)(C)ON1CCOC(COS(=O)(=O)c2ccc([N+](=O)[O-])cc2)C1=C=O
InChIInChI=1S/C16H20N2O8S/c1-16(2,3)26-17-8-9-24-15(14(17)10-19)11-25-27(22,23)13-6-4-12(5-7-13)18(20)21/h4-7,15H,8-9,11H2,1-3H3
InChIKeyBGPTWMPDAFPGKB-UHFFFAOYSA-N
MW400.41 g/mol
LogP1.45
Rot. Bonds6

About [4-[(2-methylpropan-2-yl)oxy]-3-(oxomethylidene)morpholin-2-yl]methyl 4-nitrobenzenesulfonate

[4-[(2-methylpropan-2-yl)oxy]-3-(oxomethylidene)morpholin-2-yl]methyl 4-nitrobenzenesulfonate (PubChem CID 88523468) has the molecular formula C16H20N2O8S and a molecular weight of 400.41 g/mol. Its IUPAC name is [4-[(2-methylpropan-2-yl)oxy]-3-(oxomethylidene)morpholin-2-yl]methyl 4-nitrobenzenesulfonate.

Molecular Properties

Compound Name[4-[(2-methylpropan-2-yl)oxy]-3-(oxomethylidene)morpholin-2-yl]methyl 4-nitrobenzenesulfonate
PubChem CID88523468
Molecular FormulaC16H20N2O8S
Molecular Weight400.41 g/mol
Exact Mass400.09
IUPAC Name[4-[(2-methylpropan-2-yl)oxy]-3-(oxomethylidene)morpholin-2-yl]methyl 4-nitrobenzenesulfonate
SMILESCC(C)(C)ON1CCOC(COS(=O)(=O)c2ccc([N+](=O)[O-])cc2)C1=C=O
InChIInChI=1S/C16H20N2O8S/c1-16(2,3)26-17-8-9-24-15(14(17)10-19)11-25-27(22,23)13-6-4-12(5-7-13)18(20)21/h4-7,15H,8-9,11H2,1-3H3
InChIKeyBGPTWMPDAFPGKB-UHFFFAOYSA-N
XLogP1.45
TPSA125.28 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.41
LogP ≤ 51.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ketene', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [4-[(2-methylpropan-2-yl)oxy]-3-(oxomethylidene)morpholin-2-yl]methyl 4-nitrobenzenesulfonate?
The IUPAC name of [4-[(2-methylpropan-2-yl)oxy]-3-(oxomethylidene)morpholin-2-yl]methyl 4-nitrobenzenesulfonate (CID 88523468) is [4-[(2-methylpropan-2-yl)oxy]-3-(oxomethylidene)morpholin-2-yl]methyl 4-nitrobenzenesulfonate.
What is the SMILES notation for [4-[(2-methylpropan-2-yl)oxy]-3-(oxomethylidene)morpholin-2-yl]methyl 4-nitrobenzenesulfonate?
The canonical SMILES for [4-[(2-methylpropan-2-yl)oxy]-3-(oxomethylidene)morpholin-2-yl]methyl 4-nitrobenzenesulfonate is CC(C)(C)ON1CCOC(COS(=O)(=O)c2ccc([N+](=O)[O-])cc2)C1=C=O.
What is the InChIKey of [4-[(2-methylpropan-2-yl)oxy]-3-(oxomethylidene)morpholin-2-yl]methyl 4-nitrobenzenesulfonate?
The InChIKey is BGPTWMPDAFPGKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O8S/c1-16(2,3)26-17-8-9-24-15(14(17)10-19)11-25-27(22,23)13-6-4-12(5-7-13)18(20)21/h4-7,15H,8-9,11H2,1-3H3.
What are the key properties of [4-[(2-methylpropan-2-yl)oxy]-3-(oxomethylidene)morpholin-2-yl]methyl 4-nitrobenzenesulfonate?
[4-[(2-methylpropan-2-yl)oxy]-3-(oxomethylidene)morpholin-2-yl]methyl 4-nitrobenzenesulfonate has a molecular weight of 400.41 g/mol, XLogP of 1.45, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(2-methylpropan-2-yl)oxy]-3-(oxomethylidene)morpholin-2-yl]methyl 4-nitrobenzenesulfonate is sourced from PubChem (CID 88523468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).