(2S)-2-ethyl-2-[[4-fluoro-2-[(3-nitrophenyl)methyl]phenyl]sulfonylmethyl]hexanal

C22H26FNO5S — CID 58460945

IUPAC(2S)-2-ethyl-2-[[4-fluoro-2-[(3-nitrophenyl)methyl]phenyl]sulfonylmethyl]hexanal
SMILESCCCC[C@](C=O)(CC)CS(=O)(=O)c1ccc(F)cc1Cc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C22H26FNO5S/c1-3-5-11-22(4-2,15-25)16-30(28,29)21-10-9-19(23)14-18(21)12-17-7-6-8-20(13-17)24(26)27/h6-10,13-15H,3-5,11-12,16H2,1-2H3/t22-/m0/s1
InChIKeyGVJIDBIAHPRWEL-QFIPXVFZSA-N
MW435.52 g/mol
LogP4.88
Rot. Bonds11

About (2S)-2-ethyl-2-[[4-fluoro-2-[(3-nitrophenyl)methyl]phenyl]sulfonylmethyl]hexanal

(2S)-2-ethyl-2-[[4-fluoro-2-[(3-nitrophenyl)methyl]phenyl]sulfonylmethyl]hexanal (PubChem CID 58460945) has the molecular formula C22H26FNO5S and a molecular weight of 435.52 g/mol. Its IUPAC name is (2S)-2-ethyl-2-[[4-fluoro-2-[(3-nitrophenyl)methyl]phenyl]sulfonylmethyl]hexanal.

Molecular Properties

Compound Name(2S)-2-ethyl-2-[[4-fluoro-2-[(3-nitrophenyl)methyl]phenyl]sulfonylmethyl]hexanal
PubChem CID58460945
Molecular FormulaC22H26FNO5S
Molecular Weight435.52 g/mol
Exact Mass435.15
IUPAC Name(2S)-2-ethyl-2-[[4-fluoro-2-[(3-nitrophenyl)methyl]phenyl]sulfonylmethyl]hexanal
SMILESCCCC[C@](C=O)(CC)CS(=O)(=O)c1ccc(F)cc1Cc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C22H26FNO5S/c1-3-5-11-22(4-2,15-25)16-30(28,29)21-10-9-19(23)14-18(21)12-17-7-6-8-20(13-17)24(26)27/h6-10,13-15H,3-5,11-12,16H2,1-2H3/t22-/m0/s1
InChIKeyGVJIDBIAHPRWEL-QFIPXVFZSA-N
XLogP4.88
TPSA94.35 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.52
LogP ≤ 54.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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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Frequently Asked Questions

What is the IUPAC name of (2S)-2-ethyl-2-[[4-fluoro-2-[(3-nitrophenyl)methyl]phenyl]sulfonylmethyl]hexanal?
The IUPAC name of (2S)-2-ethyl-2-[[4-fluoro-2-[(3-nitrophenyl)methyl]phenyl]sulfonylmethyl]hexanal (CID 58460945) is (2S)-2-ethyl-2-[[4-fluoro-2-[(3-nitrophenyl)methyl]phenyl]sulfonylmethyl]hexanal.
What is the SMILES notation for (2S)-2-ethyl-2-[[4-fluoro-2-[(3-nitrophenyl)methyl]phenyl]sulfonylmethyl]hexanal?
The canonical SMILES for (2S)-2-ethyl-2-[[4-fluoro-2-[(3-nitrophenyl)methyl]phenyl]sulfonylmethyl]hexanal is CCCC[C@](C=O)(CC)CS(=O)(=O)c1ccc(F)cc1Cc1cccc([N+](=O)[O-])c1.
What is the InChIKey of (2S)-2-ethyl-2-[[4-fluoro-2-[(3-nitrophenyl)methyl]phenyl]sulfonylmethyl]hexanal?
The InChIKey is GVJIDBIAHPRWEL-QFIPXVFZSA-N. The full InChI is InChI=1S/C22H26FNO5S/c1-3-5-11-22(4-2,15-25)16-30(28,29)21-10-9-19(23)14-18(21)12-17-7-6-8-20(13-17)24(26)27/h6-10,13-15H,3-5,11-12,16H2,1-2H3/t22-/m0/s1.
What are the key properties of (2S)-2-ethyl-2-[[4-fluoro-2-[(3-nitrophenyl)methyl]phenyl]sulfonylmethyl]hexanal?
(2S)-2-ethyl-2-[[4-fluoro-2-[(3-nitrophenyl)methyl]phenyl]sulfonylmethyl]hexanal has a molecular weight of 435.52 g/mol, XLogP of 4.88, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-ethyl-2-[[4-fluoro-2-[(3-nitrophenyl)methyl]phenyl]sulfonylmethyl]hexanal is sourced from PubChem (CID 58460945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).