4-fluoro-1-[(2S)-2-methyl-2-(nitrosomethyl)hexyl]sulfonyl-2-[(3-nitrophenyl)methyl]benzene

C21H25FN2O5S — CID 134186984

IUPAC4-fluoro-1-[(2S)-2-methyl-2-(nitrosomethyl)hexyl]sulfonyl-2-[(3-nitrophenyl)methyl]benzene
SMILESCCCC[C@@](C)(CN=O)CS(=O)(=O)c1ccc(F)cc1Cc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C21H25FN2O5S/c1-3-4-10-21(2,14-23-25)15-30(28,29)20-9-8-18(22)13-17(20)11-16-6-5-7-19(12-16)24(26)27/h5-9,12-13H,3-4,10-11,14-15H2,1-2H3/t21-/m0/s1
InChIKeyYYBYEGNYDUSZIN-NRFANRHFSA-N
MW436.51 g/mol
LogP5.06
Rot. Bonds11

About 4-fluoro-1-[(2S)-2-methyl-2-(nitrosomethyl)hexyl]sulfonyl-2-[(3-nitrophenyl)methyl]benzene

4-fluoro-1-[(2S)-2-methyl-2-(nitrosomethyl)hexyl]sulfonyl-2-[(3-nitrophenyl)methyl]benzene (PubChem CID 134186984) has the molecular formula C21H25FN2O5S and a molecular weight of 436.51 g/mol. Its IUPAC name is 4-fluoro-1-[(2S)-2-methyl-2-(nitrosomethyl)hexyl]sulfonyl-2-[(3-nitrophenyl)methyl]benzene.

Molecular Properties

Compound Name4-fluoro-1-[(2S)-2-methyl-2-(nitrosomethyl)hexyl]sulfonyl-2-[(3-nitrophenyl)methyl]benzene
PubChem CID134186984
Molecular FormulaC21H25FN2O5S
Molecular Weight436.51 g/mol
Exact Mass436.15
IUPAC Name4-fluoro-1-[(2S)-2-methyl-2-(nitrosomethyl)hexyl]sulfonyl-2-[(3-nitrophenyl)methyl]benzene
SMILESCCCC[C@@](C)(CN=O)CS(=O)(=O)c1ccc(F)cc1Cc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C21H25FN2O5S/c1-3-4-10-21(2,14-23-25)15-30(28,29)20-9-8-18(22)13-17(20)11-16-6-5-7-19(12-16)24(26)27/h5-9,12-13H,3-4,10-11,14-15H2,1-2H3/t21-/m0/s1
InChIKeyYYBYEGNYDUSZIN-NRFANRHFSA-N
XLogP5.06
TPSA106.71 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.51
LogP ≤ 55.06
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

CID 143885274
CID 143885274
(2R)-2-ethyl-2-[[4-fluoro-2-[(3-nitrophenyl)methyl]phenyl]sulfonylmethyl]hexanal;(2R)-2-ethyl-2-[[4-fluoro-2-[(3-nitrophenyl)methyl]phenyl]sulfonylmethyl]hexan-1-ol
CID 159128934
(2R)-2-ethyl-2-[[4-fluoro-2-[(3-nitrosophenyl)methyl]phenyl]sulfonylmethyl]hexan-1-ol
CID 88893714
2-butyl-2-[[dimethylidene-[4-methyl-2-[(3-nitrophenyl)methyl]phenyl]-λ6-sulfanyl]methyl]hexanal
CID 142241568
ethane;2-[[2-[(4-methoxyphenyl)methyl]-4-nitrophenyl]sulfonylmethyl]-2-methylhexanal
CID 142219552
(2S)-2-[[4-fluoro-2-[(3-nitrophenyl)methyl]phenyl]sulfanylmethyl]hexan-1-ol
CID 70952026
2-[[4-fluoro-2-[(3-nitrophenyl)methyl]phenyl]sulfinylmethyl]hexanamide
CID 134186964
(2S)-2-[[4-fluoro-2-[(3-nitrophenyl)methyl]phenyl]sulfinylmethyl]hexanal
CID 143885286
1-(2,2-dimethylpropyl)-3-nitrobenzene
CID 13119626
1-methyl-2-[(3-nitrophenyl)methyl]benzene
CID 174546856
N-ethyl-N'-[5-fluoro-2-methyl-3-[(3-nitrophenyl)methyl]phenyl]-N-methylmethanimidamide
CID 154647707
2-methyl-1-(3-nitrophenyl)propan-2-amine
CID 65015484

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-1-[(2S)-2-methyl-2-(nitrosomethyl)hexyl]sulfonyl-2-[(3-nitrophenyl)methyl]benzene?
The IUPAC name of 4-fluoro-1-[(2S)-2-methyl-2-(nitrosomethyl)hexyl]sulfonyl-2-[(3-nitrophenyl)methyl]benzene (CID 134186984) is 4-fluoro-1-[(2S)-2-methyl-2-(nitrosomethyl)hexyl]sulfonyl-2-[(3-nitrophenyl)methyl]benzene.
What is the SMILES notation for 4-fluoro-1-[(2S)-2-methyl-2-(nitrosomethyl)hexyl]sulfonyl-2-[(3-nitrophenyl)methyl]benzene?
The canonical SMILES for 4-fluoro-1-[(2S)-2-methyl-2-(nitrosomethyl)hexyl]sulfonyl-2-[(3-nitrophenyl)methyl]benzene is CCCC[C@@](C)(CN=O)CS(=O)(=O)c1ccc(F)cc1Cc1cccc([N+](=O)[O-])c1.
What is the InChIKey of 4-fluoro-1-[(2S)-2-methyl-2-(nitrosomethyl)hexyl]sulfonyl-2-[(3-nitrophenyl)methyl]benzene?
The InChIKey is YYBYEGNYDUSZIN-NRFANRHFSA-N. The full InChI is InChI=1S/C21H25FN2O5S/c1-3-4-10-21(2,14-23-25)15-30(28,29)20-9-8-18(22)13-17(20)11-16-6-5-7-19(12-16)24(26)27/h5-9,12-13H,3-4,10-11,14-15H2,1-2H3/t21-/m0/s1.
What are the key properties of 4-fluoro-1-[(2S)-2-methyl-2-(nitrosomethyl)hexyl]sulfonyl-2-[(3-nitrophenyl)methyl]benzene?
4-fluoro-1-[(2S)-2-methyl-2-(nitrosomethyl)hexyl]sulfonyl-2-[(3-nitrophenyl)methyl]benzene has a molecular weight of 436.51 g/mol, XLogP of 5.06, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-1-[(2S)-2-methyl-2-(nitrosomethyl)hexyl]sulfonyl-2-[(3-nitrophenyl)methyl]benzene is sourced from PubChem (CID 134186984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).