2-ethoxy-4-[(2S)-1-(4-fluoro-2-nitrophenyl)-3-methylsulfonylpropan-2-yl]-1-methoxybenzene

C19H22FNO6S — CID 159981976

IUPAC2-ethoxy-4-[(2S)-1-(4-fluoro-2-nitrophenyl)-3-methylsulfonylpropan-2-yl]-1-methoxybenzene
SMILESCCOc1cc([C@H](Cc2ccc(F)cc2[N+](=O)[O-])CS(C)(=O)=O)ccc1OC
InChIInChI=1S/C19H22FNO6S/c1-4-27-19-10-13(6-8-18(19)26-2)15(12-28(3,24)25)9-14-5-7-16(20)11-17(14)21(22)23/h5-8,10-11,15H,4,9,12H2,1-3H3/t15-/m1/s1
InChIKeyOVKTZIHTJWSBHH-OAHLLOKOSA-N
MW411.45 g/mol
LogP3.51
Rot. Bonds9

About 2-ethoxy-4-[(2S)-1-(4-fluoro-2-nitrophenyl)-3-methylsulfonylpropan-2-yl]-1-methoxybenzene

2-ethoxy-4-[(2S)-1-(4-fluoro-2-nitrophenyl)-3-methylsulfonylpropan-2-yl]-1-methoxybenzene (PubChem CID 159981976) has the molecular formula C19H22FNO6S and a molecular weight of 411.45 g/mol. Its IUPAC name is 2-ethoxy-4-[(2S)-1-(4-fluoro-2-nitrophenyl)-3-methylsulfonylpropan-2-yl]-1-methoxybenzene.

Molecular Properties

Compound Name2-ethoxy-4-[(2S)-1-(4-fluoro-2-nitrophenyl)-3-methylsulfonylpropan-2-yl]-1-methoxybenzene
PubChem CID159981976
Molecular FormulaC19H22FNO6S
Molecular Weight411.45 g/mol
Exact Mass411.12
IUPAC Name2-ethoxy-4-[(2S)-1-(4-fluoro-2-nitrophenyl)-3-methylsulfonylpropan-2-yl]-1-methoxybenzene
SMILESCCOc1cc([C@H](Cc2ccc(F)cc2[N+](=O)[O-])CS(C)(=O)=O)ccc1OC
InChIInChI=1S/C19H22FNO6S/c1-4-27-19-10-13(6-8-18(19)26-2)15(12-28(3,24)25)9-14-5-7-16(20)11-17(14)21(22)23/h5-8,10-11,15H,4,9,12H2,1-3H3/t15-/m1/s1
InChIKeyOVKTZIHTJWSBHH-OAHLLOKOSA-N
XLogP3.51
TPSA95.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.45
LogP ≤ 53.51
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

5-bromo-2-[(2S)-2-(3-ethoxy-4-methoxyphenyl)-3-methylsulfonylpropyl]-3-nitropyridine
CID 157388775
2-[3-[(2S)-2-(3-ethoxy-4-methoxyphenyl)-3-methylsulfonylpropyl]-2-nitrophenyl]-1,3-thiazole
CID 162038961
2-[(2S)-2-(3-ethoxy-4-methoxyphenyl)-3-methylsulfonylpropyl]-3-nitro-4-phenylpyridine
CID 158840767
[1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]azanium
CID 142314842
2,4-bis(3-ethoxy-4-methoxyphenyl)-1,5-bis(methylsulfonyl)pentan-3-one
CID 154400068
(1S)-1-deuterio-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethanamine
CID 90049002
2-ethoxy-1-methoxy-4-(2-methylsulfonyl-1-phenylethyl)benzene
CID 69484833
1-(2-chlorobutyl)-4-fluoro-2-nitrobenzene
CID 63203187
3-bromo-N-[(1S)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-2-nitroaniline
CID 142292007
1-(3-ethoxy-4-methoxyphenyl)-3-methylsulfonylpropan-1-amine
CID 142700262
2-[2-[4-(difluoromethoxy)-3-ethoxyphenyl]-3-methylsulfonylpropyl]-3-nitro-4-phenylpyridine
CID 157144216
7-bromo-3-[(1S)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-1H-benzimidazol-2-one;2-bromo-6-[(2S)-2-(3-ethoxy-4-methoxyphenyl)-3-methylsulfonylpropyl]aniline;1-bromo-3-[(2S)-2-(3-ethoxy-4-methoxyphenyl)-3-methylsulfonylpropyl]-2-nitrobenzene;1-bromo-3-fluoro-2-nitrobenzene;carbanide;(1S)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethanamine;tungsten
CID 161055015

Frequently Asked Questions

What is the IUPAC name of 2-ethoxy-4-[(2S)-1-(4-fluoro-2-nitrophenyl)-3-methylsulfonylpropan-2-yl]-1-methoxybenzene?
The IUPAC name of 2-ethoxy-4-[(2S)-1-(4-fluoro-2-nitrophenyl)-3-methylsulfonylpropan-2-yl]-1-methoxybenzene (CID 159981976) is 2-ethoxy-4-[(2S)-1-(4-fluoro-2-nitrophenyl)-3-methylsulfonylpropan-2-yl]-1-methoxybenzene.
What is the SMILES notation for 2-ethoxy-4-[(2S)-1-(4-fluoro-2-nitrophenyl)-3-methylsulfonylpropan-2-yl]-1-methoxybenzene?
The canonical SMILES for 2-ethoxy-4-[(2S)-1-(4-fluoro-2-nitrophenyl)-3-methylsulfonylpropan-2-yl]-1-methoxybenzene is CCOc1cc([C@H](Cc2ccc(F)cc2[N+](=O)[O-])CS(C)(=O)=O)ccc1OC.
What is the InChIKey of 2-ethoxy-4-[(2S)-1-(4-fluoro-2-nitrophenyl)-3-methylsulfonylpropan-2-yl]-1-methoxybenzene?
The InChIKey is OVKTZIHTJWSBHH-OAHLLOKOSA-N. The full InChI is InChI=1S/C19H22FNO6S/c1-4-27-19-10-13(6-8-18(19)26-2)15(12-28(3,24)25)9-14-5-7-16(20)11-17(14)21(22)23/h5-8,10-11,15H,4,9,12H2,1-3H3/t15-/m1/s1.
What are the key properties of 2-ethoxy-4-[(2S)-1-(4-fluoro-2-nitrophenyl)-3-methylsulfonylpropan-2-yl]-1-methoxybenzene?
2-ethoxy-4-[(2S)-1-(4-fluoro-2-nitrophenyl)-3-methylsulfonylpropan-2-yl]-1-methoxybenzene has a molecular weight of 411.45 g/mol, XLogP of 3.51, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethoxy-4-[(2S)-1-(4-fluoro-2-nitrophenyl)-3-methylsulfonylpropan-2-yl]-1-methoxybenzene is sourced from PubChem (CID 159981976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).