4-[(4-nitrophenyl)sulfonylmethyl]oxane

C12H15NO5S — CID 137476905

IUPAC4-[(4-nitrophenyl)sulfonylmethyl]oxane
SMILESO=[N+]([O-])c1ccc(S(=O)(=O)CC2CCOCC2)cc1
InChIInChI=1S/C12H15NO5S/c14-13(15)11-1-3-12(4-2-11)19(16,17)9-10-5-7-18-8-6-10/h1-4,10H,5-9H2
InChIKeyXOZLLNWYIINFSQ-UHFFFAOYSA-N
MW285.32 g/mol
LogP1.80
Rot. Bonds4

About 4-[(4-nitrophenyl)sulfonylmethyl]oxane

4-[(4-nitrophenyl)sulfonylmethyl]oxane (PubChem CID 137476905) has the molecular formula C12H15NO5S and a molecular weight of 285.32 g/mol. Its IUPAC name is 4-[(4-nitrophenyl)sulfonylmethyl]oxane.

Molecular Properties

Compound Name4-[(4-nitrophenyl)sulfonylmethyl]oxane
PubChem CID137476905
Molecular FormulaC12H15NO5S
Molecular Weight285.32 g/mol
Exact Mass285.07
IUPAC Name4-[(4-nitrophenyl)sulfonylmethyl]oxane
SMILESO=[N+]([O-])c1ccc(S(=O)(=O)CC2CCOCC2)cc1
InChIInChI=1S/C12H15NO5S/c14-13(15)11-1-3-12(4-2-11)19(16,17)9-10-5-7-18-8-6-10/h1-4,10H,5-9H2
InChIKeyXOZLLNWYIINFSQ-UHFFFAOYSA-N
XLogP1.80
TPSA86.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.32
LogP ≤ 51.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 4-[(4-nitrophenyl)sulfonylmethyl]oxane 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

2-[(4-nitrophenyl)sulfonylmethyl]-1,3-dioxolane
CID 101096100
2-(4-nitrophenyl)sulfonyl-1-(oxolan-3-yl)ethanone
CID 104756124
4-[[4-(4-chlorophenoxy)phenyl]sulfonylmethyl]oxane
CID 139746766
4-[(3-bromophenyl)sulfonylmethyl]oxane
CID 138986033
4-[1-(4-nitrophenyl)sulfonylpropan-2-yl]morpholine
CID 2928740
1-(4-nitrophenyl)-1-(oxan-4-yl)hydrazine
CID 105498881
4-nitro-N-[4-(oxan-4-ylmethoxy)phenyl]aniline
CID 133433897
N-(4-nitrophenyl)oxan-4-amine
CID 43610359
4-(4-nitrophenoxy)oxane
CID 118705229
2-chloro-5-nitro-N-(oxan-4-ylmethyl)benzenesulfonamide
CID 63711095
2-amino-4-nitro-N-(oxan-4-ylmethyl)benzenesulfonamide
CID 63706934
4-(oxan-4-ylmethylsulfonyl)-N-(oxolan-2-ylmethyl)benzenesulfonamide
CID 130460889

Frequently Asked Questions

What is the IUPAC name of 4-[(4-nitrophenyl)sulfonylmethyl]oxane?
The IUPAC name of 4-[(4-nitrophenyl)sulfonylmethyl]oxane (CID 137476905) is 4-[(4-nitrophenyl)sulfonylmethyl]oxane.
What is the SMILES notation for 4-[(4-nitrophenyl)sulfonylmethyl]oxane?
The canonical SMILES for 4-[(4-nitrophenyl)sulfonylmethyl]oxane is O=[N+]([O-])c1ccc(S(=O)(=O)CC2CCOCC2)cc1.
What is the InChIKey of 4-[(4-nitrophenyl)sulfonylmethyl]oxane?
The InChIKey is XOZLLNWYIINFSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO5S/c14-13(15)11-1-3-12(4-2-11)19(16,17)9-10-5-7-18-8-6-10/h1-4,10H,5-9H2.
What are the key properties of 4-[(4-nitrophenyl)sulfonylmethyl]oxane?
4-[(4-nitrophenyl)sulfonylmethyl]oxane has a molecular weight of 285.32 g/mol, XLogP of 1.80, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-nitrophenyl)sulfonylmethyl]oxane is sourced from PubChem (CID 137476905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).