(3S)-3-(methylsulfonyloxymethyl)morpholine-4-carboxylic acid

C7H13NO6S — CID 170344357

IUPAC(3S)-3-(methylsulfonyloxymethyl)morpholine-4-carboxylic acid
SMILESCS(=O)(=O)OC[C@@H]1COCCN1C(=O)O
InChIInChI=1S/C7H13NO6S/c1-15(11,12)14-5-6-4-13-3-2-8(6)7(9)10/h6H,2-5H2,1H3,(H,9,10)/t6-/m0/s1
InChIKeyAHJZCTALLVCCJZ-LURJTMIESA-N
MW239.25 g/mol
LogP-0.66
Rot. Bonds3

About (3S)-3-(methylsulfonyloxymethyl)morpholine-4-carboxylic acid

(3S)-3-(methylsulfonyloxymethyl)morpholine-4-carboxylic acid (PubChem CID 170344357) has the molecular formula C7H13NO6S and a molecular weight of 239.25 g/mol. Its IUPAC name is (3S)-3-(methylsulfonyloxymethyl)morpholine-4-carboxylic acid.

Molecular Properties

Compound Name(3S)-3-(methylsulfonyloxymethyl)morpholine-4-carboxylic acid
PubChem CID170344357
Molecular FormulaC7H13NO6S
Molecular Weight239.25 g/mol
Exact Mass239.05
IUPAC Name(3S)-3-(methylsulfonyloxymethyl)morpholine-4-carboxylic acid
SMILESCS(=O)(=O)OC[C@@H]1COCCN1C(=O)O
InChIInChI=1S/C7H13NO6S/c1-15(11,12)14-5-6-4-13-3-2-8(6)7(9)10/h6H,2-5H2,1H3,(H,9,10)/t6-/m0/s1
InChIKeyAHJZCTALLVCCJZ-LURJTMIESA-N
XLogP-0.66
TPSA93.14 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.25
LogP ≤ 5-0.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-(methylsulfonyloxymethyl)morpholine-4-carboxylic acid?
The IUPAC name of (3S)-3-(methylsulfonyloxymethyl)morpholine-4-carboxylic acid (CID 170344357) is (3S)-3-(methylsulfonyloxymethyl)morpholine-4-carboxylic acid.
What is the SMILES notation for (3S)-3-(methylsulfonyloxymethyl)morpholine-4-carboxylic acid?
The canonical SMILES for (3S)-3-(methylsulfonyloxymethyl)morpholine-4-carboxylic acid is CS(=O)(=O)OC[C@@H]1COCCN1C(=O)O.
What is the InChIKey of (3S)-3-(methylsulfonyloxymethyl)morpholine-4-carboxylic acid?
The InChIKey is AHJZCTALLVCCJZ-LURJTMIESA-N. The full InChI is InChI=1S/C7H13NO6S/c1-15(11,12)14-5-6-4-13-3-2-8(6)7(9)10/h6H,2-5H2,1H3,(H,9,10)/t6-/m0/s1.
What are the key properties of (3S)-3-(methylsulfonyloxymethyl)morpholine-4-carboxylic acid?
(3S)-3-(methylsulfonyloxymethyl)morpholine-4-carboxylic acid has a molecular weight of 239.25 g/mol, XLogP of -0.66, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-(methylsulfonyloxymethyl)morpholine-4-carboxylic acid is sourced from PubChem (CID 170344357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).