2-[3-(3-nitrophenyl)oxetan-3-yl]ethyl methanesulfonate

C12H15NO6S — CID 171753312

IUPAC2-[3-(3-nitrophenyl)oxetan-3-yl]ethyl methanesulfonate
SMILESCS(=O)(=O)OCCC1(c2cccc([N+](=O)[O-])c2)COC1
InChIInChI=1S/C12H15NO6S/c1-20(16,17)19-6-5-12(8-18-9-12)10-3-2-4-11(7-10)13(14)15/h2-4,7H,5-6,8-9H2,1H3
InChIKeyUYJNQRNZPSYFCP-UHFFFAOYSA-N
MW301.32 g/mol
LogP1.23
Rot. Bonds6

About 2-[3-(3-nitrophenyl)oxetan-3-yl]ethyl methanesulfonate

2-[3-(3-nitrophenyl)oxetan-3-yl]ethyl methanesulfonate (PubChem CID 171753312) has the molecular formula C12H15NO6S and a molecular weight of 301.32 g/mol. Its IUPAC name is 2-[3-(3-nitrophenyl)oxetan-3-yl]ethyl methanesulfonate.

Molecular Properties

Compound Name2-[3-(3-nitrophenyl)oxetan-3-yl]ethyl methanesulfonate
PubChem CID171753312
Molecular FormulaC12H15NO6S
Molecular Weight301.32 g/mol
Exact Mass301.06
IUPAC Name2-[3-(3-nitrophenyl)oxetan-3-yl]ethyl methanesulfonate
SMILESCS(=O)(=O)OCCC1(c2cccc([N+](=O)[O-])c2)COC1
InChIInChI=1S/C12H15NO6S/c1-20(16,17)19-6-5-12(8-18-9-12)10-3-2-4-11(7-10)13(14)15/h2-4,7H,5-6,8-9H2,1H3
InChIKeyUYJNQRNZPSYFCP-UHFFFAOYSA-N
XLogP1.23
TPSA95.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.32
LogP ≤ 51.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

2-[3-(3-nitrophenyl)oxetan-3-yl]acetohydrazide
CID 139349935
[1-(3-nitrophenyl)cyclopropyl]methanol
CID 131010152
2,4,4,5,5-pentamethyl-2-(3-nitrophenyl)-1,3-dioxolane
CID 10378183
2-(3-nitrophenyl)propyl methanesulfonate
CID 139350625
[(2S)-2-ethyloxiran-2-yl]methyl 3-nitrobenzenesulfonate
CID 87780645
2-(4-nitrophenyl)ethyl methanesulfonate
CID 12942079
3-methyl-3-(3-nitrophenyl)pyrrolidine-2,5-dione
CID 43155325
2-[2-ethyl-3,3-bis(3-nitrophenyl)oxiran-2-yl]-4,4-dimethyl-5H-1,3-oxazole
CID 101202534
ethyl 2-[3-fluoro-1-(3-nitrophenyl)cyclobutyl]acetate
CID 164869402
8-(4-nitrophenoxy)octyl methanesulfonate
CID 177068019
3-hexyl-6-[2-[2-[3-hexyl-6-(3-nitrophenyl)-3-azabicyclo[3.1.0]hexan-6-yl]ethoxy]ethyl]-6-(3-nitrophenyl)-3-azabicyclo[3.1.0]hexane
CID 91053876
methyl N-[(1S,2R)-2-(hydroxymethyl)-1-(3-nitrophenyl)cyclopropyl]carbamate
CID 71203985

Frequently Asked Questions

What is the IUPAC name of 2-[3-(3-nitrophenyl)oxetan-3-yl]ethyl methanesulfonate?
The IUPAC name of 2-[3-(3-nitrophenyl)oxetan-3-yl]ethyl methanesulfonate (CID 171753312) is 2-[3-(3-nitrophenyl)oxetan-3-yl]ethyl methanesulfonate.
What is the SMILES notation for 2-[3-(3-nitrophenyl)oxetan-3-yl]ethyl methanesulfonate?
The canonical SMILES for 2-[3-(3-nitrophenyl)oxetan-3-yl]ethyl methanesulfonate is CS(=O)(=O)OCCC1(c2cccc([N+](=O)[O-])c2)COC1.
What is the InChIKey of 2-[3-(3-nitrophenyl)oxetan-3-yl]ethyl methanesulfonate?
The InChIKey is UYJNQRNZPSYFCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO6S/c1-20(16,17)19-6-5-12(8-18-9-12)10-3-2-4-11(7-10)13(14)15/h2-4,7H,5-6,8-9H2,1H3.
What are the key properties of 2-[3-(3-nitrophenyl)oxetan-3-yl]ethyl methanesulfonate?
2-[3-(3-nitrophenyl)oxetan-3-yl]ethyl methanesulfonate has a molecular weight of 301.32 g/mol, XLogP of 1.23, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(3-nitrophenyl)oxetan-3-yl]ethyl methanesulfonate is sourced from PubChem (CID 171753312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).