[4-(4-methyl-3-nitrophenyl)sulfonylmorpholin-2-yl]methanol

C12H16N2O6S — CID 81208390

IUPAC[4-(4-methyl-3-nitrophenyl)sulfonylmorpholin-2-yl]methanol
SMILESCc1ccc(S(=O)(=O)N2CCOC(CO)C2)cc1[N+](=O)[O-]
InChIInChI=1S/C12H16N2O6S/c1-9-2-3-11(6-12(9)14(16)17)21(18,19)13-4-5-20-10(7-13)8-15/h2-3,6,10,15H,4-5,7-8H2,1H3
InChIKeyAEJYGPQIXPSJKO-UHFFFAOYSA-N
MW316.34 g/mol
LogP0.29
Rot. Bonds4

About [4-(4-methyl-3-nitrophenyl)sulfonylmorpholin-2-yl]methanol

[4-(4-methyl-3-nitrophenyl)sulfonylmorpholin-2-yl]methanol (PubChem CID 81208390) has the molecular formula C12H16N2O6S and a molecular weight of 316.34 g/mol. Its IUPAC name is [4-(4-methyl-3-nitrophenyl)sulfonylmorpholin-2-yl]methanol.

Molecular Properties

Compound Name[4-(4-methyl-3-nitrophenyl)sulfonylmorpholin-2-yl]methanol
PubChem CID81208390
Molecular FormulaC12H16N2O6S
Molecular Weight316.34 g/mol
Exact Mass316.07
IUPAC Name[4-(4-methyl-3-nitrophenyl)sulfonylmorpholin-2-yl]methanol
SMILESCc1ccc(S(=O)(=O)N2CCOC(CO)C2)cc1[N+](=O)[O-]
InChIInChI=1S/C12H16N2O6S/c1-9-2-3-11(6-12(9)14(16)17)21(18,19)13-4-5-20-10(7-13)8-15/h2-3,6,10,15H,4-5,7-8H2,1H3
InChIKeyAEJYGPQIXPSJKO-UHFFFAOYSA-N
XLogP0.29
TPSA109.98 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.34
LogP ≤ 50.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[4-(4-methyl-3-nitrophenyl)sulfonylmorpholin-2-yl]methanamine
CID 114398346
[4-(4-amino-3-methylphenyl)sulfonylmorpholin-2-yl]methanol
CID 81205844
[1-(4-methyl-3-nitrophenyl)sulfonylpiperidin-3-yl]methanol
CID 3325667
[4-(4-fluoro-2-nitrophenyl)sulfonylmorpholin-2-yl]methanol
CID 81208677
[4-(4-amino-2-nitrophenyl)sulfonylmorpholin-2-yl]methanol
CID 81213005
2-ethyl-4-(3-fluoro-4-nitrophenyl)sulfonylmorpholine
CID 82846633
3-methyl-1-(4-methyl-3-nitrophenyl)sulfonylpiperidine
CID 3325668
[4-(2-chloro-5-nitrophenyl)sulfonylmorpholin-2-yl]methanol
CID 81193435
1-(4-methyl-3-nitrophenyl)sulfonylpiperidin-3-amine;hydrochloride
CID 119959764
4-(2-methylmorpholin-4-yl)sulfonyl-2-nitroaniline
CID 43348538
1-(4-methyl-3-nitrophenyl)sulfonylpiperidine-3-carboxylic acid
CID 45475685
4-[2-(hydroxymethyl)morpholin-4-yl]sulfonyl-N-methylbenzamide
CID 81209377

Frequently Asked Questions

What is the IUPAC name of [4-(4-methyl-3-nitrophenyl)sulfonylmorpholin-2-yl]methanol?
The IUPAC name of [4-(4-methyl-3-nitrophenyl)sulfonylmorpholin-2-yl]methanol (CID 81208390) is [4-(4-methyl-3-nitrophenyl)sulfonylmorpholin-2-yl]methanol.
What is the SMILES notation for [4-(4-methyl-3-nitrophenyl)sulfonylmorpholin-2-yl]methanol?
The canonical SMILES for [4-(4-methyl-3-nitrophenyl)sulfonylmorpholin-2-yl]methanol is Cc1ccc(S(=O)(=O)N2CCOC(CO)C2)cc1[N+](=O)[O-].
What is the InChIKey of [4-(4-methyl-3-nitrophenyl)sulfonylmorpholin-2-yl]methanol?
The InChIKey is AEJYGPQIXPSJKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O6S/c1-9-2-3-11(6-12(9)14(16)17)21(18,19)13-4-5-20-10(7-13)8-15/h2-3,6,10,15H,4-5,7-8H2,1H3.
What are the key properties of [4-(4-methyl-3-nitrophenyl)sulfonylmorpholin-2-yl]methanol?
[4-(4-methyl-3-nitrophenyl)sulfonylmorpholin-2-yl]methanol has a molecular weight of 316.34 g/mol, XLogP of 0.29, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-methyl-3-nitrophenyl)sulfonylmorpholin-2-yl]methanol is sourced from PubChem (CID 81208390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).