(2S,3S)-2-methyl-2-(4-nitrophenyl)-3-octylsulfonyloxirane

C17H25NO5S — CID 134999350

IUPAC(2S,3S)-2-methyl-2-(4-nitrophenyl)-3-octylsulfonyloxirane
SMILESCCCCCCCCS(=O)(=O)[C@@H]1O[C@@]1(C)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C17H25NO5S/c1-3-4-5-6-7-8-13-24(21,22)16-17(2,23-16)14-9-11-15(12-10-14)18(19)20/h9-12,16H,3-8,13H2,1-2H3/t16-,17-/m0/s1
InChIKeyIPYXCPHZYQNJJQ-IRXDYDNUSA-N
MW355.46 g/mol
LogP3.94
Rot. Bonds10

About (2S,3S)-2-methyl-2-(4-nitrophenyl)-3-octylsulfonyloxirane

(2S,3S)-2-methyl-2-(4-nitrophenyl)-3-octylsulfonyloxirane (PubChem CID 134999350) has the molecular formula C17H25NO5S and a molecular weight of 355.46 g/mol. Its IUPAC name is (2S,3S)-2-methyl-2-(4-nitrophenyl)-3-octylsulfonyloxirane.

Molecular Properties

Compound Name(2S,3S)-2-methyl-2-(4-nitrophenyl)-3-octylsulfonyloxirane
PubChem CID134999350
Molecular FormulaC17H25NO5S
Molecular Weight355.46 g/mol
Exact Mass355.15
IUPAC Name(2S,3S)-2-methyl-2-(4-nitrophenyl)-3-octylsulfonyloxirane
SMILESCCCCCCCCS(=O)(=O)[C@@H]1O[C@@]1(C)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C17H25NO5S/c1-3-4-5-6-7-8-13-24(21,22)16-17(2,23-16)14-9-11-15(12-10-14)18(19)20/h9-12,16H,3-8,13H2,1-2H3/t16-,17-/m0/s1
InChIKeyIPYXCPHZYQNJJQ-IRXDYDNUSA-N
XLogP3.94
TPSA89.81 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.46
LogP ≤ 53.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-(4-Nitrophenyl)-1,3-oxathiolane
CID 152447
2-Methyl-2-(4-nitrophenyl)oxirane
CID 135634
5-Benzyl-5-ethyl-4-[(4-nitrophenyl)methoxy]oxathiole 2,2-dioxide
CID 25257436
(2S,4R,6R)-2-(ethylthiomethyl)-4-methyl-6-(4-nitrophenyl)tetrahydro-2H-pyran-4-ol
CID 42599214
(2R,4R,6S)-4-methyl-2-(4-nitrophenyl)-6-(thiocyanatomethyl)tetrahydro-2H-pyran-4-ol
CID 42599215
1-[2-Methoxy-2-(4-nitrophenyl)ethyl]sulfonyl-4-methylbenzene
CID 13873808
3-Fluoro-2-methyl-2-(4-nitrophenyl)oxirane
CID 164681497
2,5,5-Trimethyl-2-(p-nitrophenyl)-1,3-oxathiane
CID 21578785
1-(4-Nitrophenyl)ethyl methanesulfonate
CID 11218799
[(1S)-1-(4-nitrophenyl)ethyl] methanesulfonate
CID 134890158
1-(4-Methylphenyl)sulfonyl-2-(4-nitrophenyl)propan-2-ol
CID 53381055
2-p-Nitrophenyl-1,3-oxathiane
CID 85797276

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-2-methyl-2-(4-nitrophenyl)-3-octylsulfonyloxirane?
The IUPAC name of (2S,3S)-2-methyl-2-(4-nitrophenyl)-3-octylsulfonyloxirane (CID 134999350) is (2S,3S)-2-methyl-2-(4-nitrophenyl)-3-octylsulfonyloxirane.
What is the SMILES notation for (2S,3S)-2-methyl-2-(4-nitrophenyl)-3-octylsulfonyloxirane?
The canonical SMILES for (2S,3S)-2-methyl-2-(4-nitrophenyl)-3-octylsulfonyloxirane is CCCCCCCCS(=O)(=O)[C@@H]1O[C@@]1(C)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of (2S,3S)-2-methyl-2-(4-nitrophenyl)-3-octylsulfonyloxirane?
The InChIKey is IPYXCPHZYQNJJQ-IRXDYDNUSA-N. The full InChI is InChI=1S/C17H25NO5S/c1-3-4-5-6-7-8-13-24(21,22)16-17(2,23-16)14-9-11-15(12-10-14)18(19)20/h9-12,16H,3-8,13H2,1-2H3/t16-,17-/m0/s1.
What are the key properties of (2S,3S)-2-methyl-2-(4-nitrophenyl)-3-octylsulfonyloxirane?
(2S,3S)-2-methyl-2-(4-nitrophenyl)-3-octylsulfonyloxirane has a molecular weight of 355.46 g/mol, XLogP of 3.94, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-2-methyl-2-(4-nitrophenyl)-3-octylsulfonyloxirane is sourced from PubChem (CID 134999350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).