(4-phenylmethoxycarbonylmorpholin-2-yl)methanesulfinic acid

C13H17NO5S — CID 165453803

IUPAC(4-phenylmethoxycarbonylmorpholin-2-yl)methanesulfinic acid
SMILESO=C(OCc1ccccc1)N1CCOC(CS(=O)O)C1
InChIInChI=1S/C13H17NO5S/c15-13(19-9-11-4-2-1-3-5-11)14-6-7-18-12(8-14)10-20(16)17/h1-5,12H,6-10H2,(H,16,17)
InChIKeyXRETXOZPUGCSHU-UHFFFAOYSA-N
MW299.35 g/mol
LogP1.25
Rot. Bonds4

About (4-phenylmethoxycarbonylmorpholin-2-yl)methanesulfinic acid

(4-phenylmethoxycarbonylmorpholin-2-yl)methanesulfinic acid (PubChem CID 165453803) has the molecular formula C13H17NO5S and a molecular weight of 299.35 g/mol. Its IUPAC name is (4-phenylmethoxycarbonylmorpholin-2-yl)methanesulfinic acid.

Molecular Properties

Compound Name(4-phenylmethoxycarbonylmorpholin-2-yl)methanesulfinic acid
PubChem CID165453803
Molecular FormulaC13H17NO5S
Molecular Weight299.35 g/mol
Exact Mass299.08
IUPAC Name(4-phenylmethoxycarbonylmorpholin-2-yl)methanesulfinic acid
SMILESO=C(OCc1ccccc1)N1CCOC(CS(=O)O)C1
InChIInChI=1S/C13H17NO5S/c15-13(19-9-11-4-2-1-3-5-11)14-6-7-18-12(8-14)10-20(16)17/h1-5,12H,6-10H2,(H,16,17)
InChIKeyXRETXOZPUGCSHU-UHFFFAOYSA-N
XLogP1.25
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.35
LogP ≤ 51.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (4-phenylmethoxycarbonylmorpholin-2-yl)methanesulfinic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

benzyl (2R)-2-ethylmorpholine-4-carboxylate
CID 164672406
benzyl 2-(2-cyanoethyl)morpholine-4-carboxylate
CID 14882034
benzyl (2S)-2-(ethoxymethyl)morpholine-4-carboxylate
CID 175632002
(2S)-4-phenylmethoxycarbonylmorpholine-2-carboxylate
CID 86324765
benzyl 2-[(oxan-4-ylmethylamino)methyl]morpholine-4-carboxylate
CID 107255000
benzyl (2S)-2-formylmorpholine-4-carboxylate
CID 118280798
benzyl 2-[(2,2-dimethylpropylamino)methyl]morpholine-4-carboxylate
CID 107254724
benzyl 2-(1-hydroxyethyl)morpholine-4-carboxylate
CID 18354365
benzyl (2S)-2-[[benzyl(cyclopropyl)sulfamoyl]methyl]morpholine-4-carboxylate
CID 124729399
benzyl 2-[[(3-methylcyclopentyl)amino]methyl]morpholine-4-carboxylate
CID 107254987
benzyl 2-[[(3-methoxy-3-methylbutyl)amino]methyl]morpholine-4-carboxylate
CID 107254946
benzyl 2-(3-bromocyclobutyl)morpholine-4-carboxylate
CID 164545661

Frequently Asked Questions

What is the IUPAC name of (4-phenylmethoxycarbonylmorpholin-2-yl)methanesulfinic acid?
The IUPAC name of (4-phenylmethoxycarbonylmorpholin-2-yl)methanesulfinic acid (CID 165453803) is (4-phenylmethoxycarbonylmorpholin-2-yl)methanesulfinic acid.
What is the SMILES notation for (4-phenylmethoxycarbonylmorpholin-2-yl)methanesulfinic acid?
The canonical SMILES for (4-phenylmethoxycarbonylmorpholin-2-yl)methanesulfinic acid is O=C(OCc1ccccc1)N1CCOC(CS(=O)O)C1.
What is the InChIKey of (4-phenylmethoxycarbonylmorpholin-2-yl)methanesulfinic acid?
The InChIKey is XRETXOZPUGCSHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO5S/c15-13(19-9-11-4-2-1-3-5-11)14-6-7-18-12(8-14)10-20(16)17/h1-5,12H,6-10H2,(H,16,17).
What are the key properties of (4-phenylmethoxycarbonylmorpholin-2-yl)methanesulfinic acid?
(4-phenylmethoxycarbonylmorpholin-2-yl)methanesulfinic acid has a molecular weight of 299.35 g/mol, XLogP of 1.25, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-phenylmethoxycarbonylmorpholin-2-yl)methanesulfinic acid is sourced from PubChem (CID 165453803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).