2-(chloromethyl)-4-(4-methylsulfonylphenyl)morpholine

C12H16ClNO3S — CID 81209851

IUPAC2-(chloromethyl)-4-(4-methylsulfonylphenyl)morpholine
SMILESCS(=O)(=O)c1ccc(N2CCOC(CCl)C2)cc1
InChIInChI=1S/C12H16ClNO3S/c1-18(15,16)12-4-2-10(3-5-12)14-6-7-17-11(8-13)9-14/h2-5,11H,6-9H2,1H3
InChIKeyNMSISDREODGXQB-UHFFFAOYSA-N
MW289.78 g/mol
LogP1.53
Rot. Bonds3

About 2-(chloromethyl)-4-(4-methylsulfonylphenyl)morpholine

2-(chloromethyl)-4-(4-methylsulfonylphenyl)morpholine (PubChem CID 81209851) has the molecular formula C12H16ClNO3S and a molecular weight of 289.78 g/mol. Its IUPAC name is 2-(chloromethyl)-4-(4-methylsulfonylphenyl)morpholine.

Molecular Properties

Compound Name2-(chloromethyl)-4-(4-methylsulfonylphenyl)morpholine
PubChem CID81209851
Molecular FormulaC12H16ClNO3S
Molecular Weight289.78 g/mol
Exact Mass289.05
IUPAC Name2-(chloromethyl)-4-(4-methylsulfonylphenyl)morpholine
SMILESCS(=O)(=O)c1ccc(N2CCOC(CCl)C2)cc1
InChIInChI=1S/C12H16ClNO3S/c1-18(15,16)12-4-2-10(3-5-12)14-6-7-17-11(8-13)9-14/h2-5,11H,6-9H2,1H3
InChIKeyNMSISDREODGXQB-UHFFFAOYSA-N
XLogP1.53
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.78
LogP ≤ 51.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

methyl 2-[4-(4-methylsulfonylphenyl)morpholin-2-yl]acetate
CID 115538670
4-[2-(hydroxymethyl)morpholin-4-yl]benzenesulfonamide
CID 81219831
1-[(2S)-4-(4-ethylsulfonylphenyl)morpholin-2-yl]-N,N-dimethylmethanamine
CID 99790126
(2R)-2-benzyl-4-(4-ethylsulfonylphenyl)morpholine
CID 125138388
3-ethyl-1-(4-methylsulfonylphenyl)piperidin-4-one
CID 121456160
(2S)-2-ethyl-4-(4-nitrophenyl)morpholine
CID 95151191
4-[2-(hydroxymethyl)morpholin-4-yl]benzaldehyde
CID 81204453
methyl 4-(4-ethylsulfonylphenyl)morpholine-2-carboxylate
CID 115538578
methyl 4-[2-(hydroxymethyl)morpholin-4-yl]benzoate
CID 117008733
N-[4-[2-(chloromethyl)morpholin-4-yl]sulfonylphenyl]acetamide
CID 81214143
(2-ethylmorpholin-4-yl)-(4-methylsulfonylphenyl)methanone
CID 43070670
N-methyl-1-(4-methylsulfonylphenyl)piperidin-3-amine
CID 62546364

Frequently Asked Questions

What is the IUPAC name of 2-(chloromethyl)-4-(4-methylsulfonylphenyl)morpholine?
The IUPAC name of 2-(chloromethyl)-4-(4-methylsulfonylphenyl)morpholine (CID 81209851) is 2-(chloromethyl)-4-(4-methylsulfonylphenyl)morpholine.
What is the SMILES notation for 2-(chloromethyl)-4-(4-methylsulfonylphenyl)morpholine?
The canonical SMILES for 2-(chloromethyl)-4-(4-methylsulfonylphenyl)morpholine is CS(=O)(=O)c1ccc(N2CCOC(CCl)C2)cc1.
What is the InChIKey of 2-(chloromethyl)-4-(4-methylsulfonylphenyl)morpholine?
The InChIKey is NMSISDREODGXQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16ClNO3S/c1-18(15,16)12-4-2-10(3-5-12)14-6-7-17-11(8-13)9-14/h2-5,11H,6-9H2,1H3.
What are the key properties of 2-(chloromethyl)-4-(4-methylsulfonylphenyl)morpholine?
2-(chloromethyl)-4-(4-methylsulfonylphenyl)morpholine has a molecular weight of 289.78 g/mol, XLogP of 1.53, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(chloromethyl)-4-(4-methylsulfonylphenyl)morpholine is sourced from PubChem (CID 81209851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).