(3R,6S)-6-(iodomethyl)-3-methyl-4-(2-nitrophenyl)sulfonylmorpholin-2-one

C12H13IN2O6S — CID 101456016

IUPAC(3R,6S)-6-(iodomethyl)-3-methyl-4-(2-nitrophenyl)sulfonylmorpholin-2-one
SMILESC[C@@H]1C(=O)O[C@H](CI)CN1S(=O)(=O)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C12H13IN2O6S/c1-8-12(16)21-9(6-13)7-14(8)22(19,20)11-5-3-2-4-10(11)15(17)18/h2-5,8-9H,6-7H2,1H3/t8-,9-/m1/s1
InChIKeyWQLJGAOKYBLZJG-RKDXNWHRSA-N
MW440.22 g/mol
LogP1.33
Rot. Bonds4

About (3R,6S)-6-(iodomethyl)-3-methyl-4-(2-nitrophenyl)sulfonylmorpholin-2-one

(3R,6S)-6-(iodomethyl)-3-methyl-4-(2-nitrophenyl)sulfonylmorpholin-2-one (PubChem CID 101456016) has the molecular formula C12H13IN2O6S and a molecular weight of 440.22 g/mol. Its IUPAC name is (3R,6S)-6-(iodomethyl)-3-methyl-4-(2-nitrophenyl)sulfonylmorpholin-2-one.

Molecular Properties

Compound Name(3R,6S)-6-(iodomethyl)-3-methyl-4-(2-nitrophenyl)sulfonylmorpholin-2-one
PubChem CID101456016
Molecular FormulaC12H13IN2O6S
Molecular Weight440.22 g/mol
Exact Mass439.95
IUPAC Name(3R,6S)-6-(iodomethyl)-3-methyl-4-(2-nitrophenyl)sulfonylmorpholin-2-one
SMILESC[C@@H]1C(=O)O[C@H](CI)CN1S(=O)(=O)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C12H13IN2O6S/c1-8-12(16)21-9(6-13)7-14(8)22(19,20)11-5-3-2-4-10(11)15(17)18/h2-5,8-9H,6-7H2,1H3/t8-,9-/m1/s1
InChIKeyWQLJGAOKYBLZJG-RKDXNWHRSA-N
XLogP1.33
TPSA106.82 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.22
LogP ≤ 51.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3R,6S)-6-(iodomethyl)-3-methyl-4-(2-nitrophenyl)sulfonylmorpholin-2-one?
The IUPAC name of (3R,6S)-6-(iodomethyl)-3-methyl-4-(2-nitrophenyl)sulfonylmorpholin-2-one (CID 101456016) is (3R,6S)-6-(iodomethyl)-3-methyl-4-(2-nitrophenyl)sulfonylmorpholin-2-one.
What is the SMILES notation for (3R,6S)-6-(iodomethyl)-3-methyl-4-(2-nitrophenyl)sulfonylmorpholin-2-one?
The canonical SMILES for (3R,6S)-6-(iodomethyl)-3-methyl-4-(2-nitrophenyl)sulfonylmorpholin-2-one is C[C@@H]1C(=O)O[C@H](CI)CN1S(=O)(=O)c1ccccc1[N+](=O)[O-].
What is the InChIKey of (3R,6S)-6-(iodomethyl)-3-methyl-4-(2-nitrophenyl)sulfonylmorpholin-2-one?
The InChIKey is WQLJGAOKYBLZJG-RKDXNWHRSA-N. The full InChI is InChI=1S/C12H13IN2O6S/c1-8-12(16)21-9(6-13)7-14(8)22(19,20)11-5-3-2-4-10(11)15(17)18/h2-5,8-9H,6-7H2,1H3/t8-,9-/m1/s1.
What are the key properties of (3R,6S)-6-(iodomethyl)-3-methyl-4-(2-nitrophenyl)sulfonylmorpholin-2-one?
(3R,6S)-6-(iodomethyl)-3-methyl-4-(2-nitrophenyl)sulfonylmorpholin-2-one has a molecular weight of 440.22 g/mol, XLogP of 1.33, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,6S)-6-(iodomethyl)-3-methyl-4-(2-nitrophenyl)sulfonylmorpholin-2-one is sourced from PubChem (CID 101456016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).