2-[5-(benzenesulfonyl)-2-nitrophenoxy]oxane

C17H17NO6S — CID 22924240

IUPAC2-[5-(benzenesulfonyl)-2-nitrophenoxy]oxane
SMILESO=[N+]([O-])c1ccc(S(=O)(=O)c2ccccc2)cc1OC1CCCCO1
InChIInChI=1S/C17H17NO6S/c19-18(20)15-10-9-14(25(21,22)13-6-2-1-3-7-13)12-16(15)24-17-8-4-5-11-23-17/h1-3,6-7,9-10,12,17H,4-5,8,11H2
InChIKeyJPSFEIIDMAHSGZ-UHFFFAOYSA-N
MW363.39 g/mol
LogP3.33
Rot. Bonds5

About 2-[5-(benzenesulfonyl)-2-nitrophenoxy]oxane

2-[5-(benzenesulfonyl)-2-nitrophenoxy]oxane (PubChem CID 22924240) has the molecular formula C17H17NO6S and a molecular weight of 363.39 g/mol. Its IUPAC name is 2-[5-(benzenesulfonyl)-2-nitrophenoxy]oxane.

Molecular Properties

Compound Name2-[5-(benzenesulfonyl)-2-nitrophenoxy]oxane
PubChem CID22924240
Molecular FormulaC17H17NO6S
Molecular Weight363.39 g/mol
Exact Mass363.08
IUPAC Name2-[5-(benzenesulfonyl)-2-nitrophenoxy]oxane
SMILESO=[N+]([O-])c1ccc(S(=O)(=O)c2ccccc2)cc1OC1CCCCO1
InChIInChI=1S/C17H17NO6S/c19-18(20)15-10-9-14(25(21,22)13-6-2-1-3-7-13)12-16(15)24-17-8-4-5-11-23-17/h1-3,6-7,9-10,12,17H,4-5,8,11H2
InChIKeyJPSFEIIDMAHSGZ-UHFFFAOYSA-N
XLogP3.33
TPSA95.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.39
LogP ≤ 53.33
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'}

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Related Compounds

1-[2-[2-nitro-6-(oxan-2-yloxy)phenyl]ethenyl]pyrrolidine
CID 175361759
(2R)-2-[2-[(2R)-oxan-2-yl]oxyphenoxy]oxane
CID 6932695
(2S)-2-(2-bromo-5-methylsulfonylphenoxy)oxane
CID 125486250
2-(3,5-dinitrophenoxy)oxane
CID 71368751
(2S)-2-(2-ethynylphenoxy)oxane
CID 86326828
(2R)-2-(4-nitrophenoxy)oxane
CID 101172898
4-(4-hydroxyphenyl)sulfonylphenol;2-(oxan-2-yloxy)oxane
CID 67679889
4-(benzenesulfonyl)-N-(cyclopropylmethyl)-2-nitroaniline
CID 68870552
4-butyl-3-(oxan-2-yloxy)benzenesulfonic acid
CID 22157546
2,4-bis(benzenesulfonyl)-1-cyclohexyloxybenzene
CID 54191170
4-[2-[3-(benzenesulfonyl)-2-(oxolan-2-yloxy)phenoxy]phenyl]sulfonylphenol
CID 57322734
[tris[3-(oxan-2-yloxy)phenyl]-λ4-sulfanyl] trifluoromethanesulfonate
CID 139709055

Frequently Asked Questions

What is the IUPAC name of 2-[5-(benzenesulfonyl)-2-nitrophenoxy]oxane?
The IUPAC name of 2-[5-(benzenesulfonyl)-2-nitrophenoxy]oxane (CID 22924240) is 2-[5-(benzenesulfonyl)-2-nitrophenoxy]oxane.
What is the SMILES notation for 2-[5-(benzenesulfonyl)-2-nitrophenoxy]oxane?
The canonical SMILES for 2-[5-(benzenesulfonyl)-2-nitrophenoxy]oxane is O=[N+]([O-])c1ccc(S(=O)(=O)c2ccccc2)cc1OC1CCCCO1.
What is the InChIKey of 2-[5-(benzenesulfonyl)-2-nitrophenoxy]oxane?
The InChIKey is JPSFEIIDMAHSGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17NO6S/c19-18(20)15-10-9-14(25(21,22)13-6-2-1-3-7-13)12-16(15)24-17-8-4-5-11-23-17/h1-3,6-7,9-10,12,17H,4-5,8,11H2.
What are the key properties of 2-[5-(benzenesulfonyl)-2-nitrophenoxy]oxane?
2-[5-(benzenesulfonyl)-2-nitrophenoxy]oxane has a molecular weight of 363.39 g/mol, XLogP of 3.33, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(benzenesulfonyl)-2-nitrophenoxy]oxane is sourced from PubChem (CID 22924240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).