2-(4-ethylsulfonylphenyl)-2-(4-nitrophenoxy)acetaldehyde

C16H15NO6S — CID 145181227

IUPAC2-(4-ethylsulfonylphenyl)-2-(4-nitrophenoxy)acetaldehyde
SMILESCCS(=O)(=O)c1ccc(C(C=O)Oc2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C16H15NO6S/c1-2-24(21,22)15-9-3-12(4-10-15)16(11-18)23-14-7-5-13(6-8-14)17(19)20/h3-11,16H,2H2,1H3
InChIKeyBHNKCAVWHHHEDC-UHFFFAOYSA-N
MW349.36 g/mol
LogP2.71
Rot. Bonds7

About 2-(4-ethylsulfonylphenyl)-2-(4-nitrophenoxy)acetaldehyde

2-(4-ethylsulfonylphenyl)-2-(4-nitrophenoxy)acetaldehyde (PubChem CID 145181227) has the molecular formula C16H15NO6S and a molecular weight of 349.36 g/mol. Its IUPAC name is 2-(4-ethylsulfonylphenyl)-2-(4-nitrophenoxy)acetaldehyde.

Molecular Properties

Compound Name2-(4-ethylsulfonylphenyl)-2-(4-nitrophenoxy)acetaldehyde
PubChem CID145181227
Molecular FormulaC16H15NO6S
Molecular Weight349.36 g/mol
Exact Mass349.06
IUPAC Name2-(4-ethylsulfonylphenyl)-2-(4-nitrophenoxy)acetaldehyde
SMILESCCS(=O)(=O)c1ccc(C(C=O)Oc2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C16H15NO6S/c1-2-24(21,22)15-9-3-12(4-10-15)16(11-18)23-14-7-5-13(6-8-14)17(19)20/h3-11,16H,2H2,1H3
InChIKeyBHNKCAVWHHHEDC-UHFFFAOYSA-N
XLogP2.71
TPSA103.58 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.36
LogP ≤ 52.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-(4-ethylsulfonylphenyl)-2-(2-methylphenoxy)acetaldehyde
CID 145181222
1-[1-(4-methoxyphenoxy)prop-2-enyl]-4-nitrobenzene
CID 132506412
1-(difluoromethoxy)-4-ethylsulfonylbenzene
CID 71207645
ethyl (2S)-2-[4-(4-nitrophenoxy)sulfonylphenoxy]propanoate
CID 7219295
1-(1-chloropentoxy)-4-nitrobenzene
CID 175239946
(4-propan-2-ylphenyl) 4-nitrobenzenesulfonate
CID 26944189
N-[5,6-bis(hydroxymethyl)-1,3-benzothiazol-2-yl]-2-(4-ethylsulfonylphenyl)-2-(4-nitrophenoxy)acetamide
CID 134472663
1-benzhydryloxy-4-nitrobenzene
CID 7434051
1-hexan-3-yloxy-4-nitrobenzene
CID 147757571
1-hex-1-en-3-yloxy-4-nitrobenzene
CID 58105900
(2S)-2-(4-nitrophenoxy)propanoic acid
CID 7922614
(2S)-2-(4-nitrophenoxy)butanoate
CID 7858570

Frequently Asked Questions

What is the IUPAC name of 2-(4-ethylsulfonylphenyl)-2-(4-nitrophenoxy)acetaldehyde?
The IUPAC name of 2-(4-ethylsulfonylphenyl)-2-(4-nitrophenoxy)acetaldehyde (CID 145181227) is 2-(4-ethylsulfonylphenyl)-2-(4-nitrophenoxy)acetaldehyde.
What is the SMILES notation for 2-(4-ethylsulfonylphenyl)-2-(4-nitrophenoxy)acetaldehyde?
The canonical SMILES for 2-(4-ethylsulfonylphenyl)-2-(4-nitrophenoxy)acetaldehyde is CCS(=O)(=O)c1ccc(C(C=O)Oc2ccc([N+](=O)[O-])cc2)cc1.
What is the InChIKey of 2-(4-ethylsulfonylphenyl)-2-(4-nitrophenoxy)acetaldehyde?
The InChIKey is BHNKCAVWHHHEDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15NO6S/c1-2-24(21,22)15-9-3-12(4-10-15)16(11-18)23-14-7-5-13(6-8-14)17(19)20/h3-11,16H,2H2,1H3.
What are the key properties of 2-(4-ethylsulfonylphenyl)-2-(4-nitrophenoxy)acetaldehyde?
2-(4-ethylsulfonylphenyl)-2-(4-nitrophenoxy)acetaldehyde has a molecular weight of 349.36 g/mol, XLogP of 2.71, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-ethylsulfonylphenyl)-2-(4-nitrophenoxy)acetaldehyde is sourced from PubChem (CID 145181227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).