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

C21H24FNO5S — CID 163565169

IUPAC(2S)-2-[[4-fluoro-2-[(3-nitrophenyl)methyl]phenyl]sulfonylmethyl]-2-methylhexanal
SMILESCCCC[C@@](C)(C=O)CS(=O)(=O)c1ccc(F)cc1Cc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C21H24FNO5S/c1-3-4-10-21(2,14-24)15-29(27,28)20-9-8-18(22)13-17(20)11-16-6-5-7-19(12-16)23(25)26/h5-9,12-14H,3-4,10-11,15H2,1-2H3/t21-/m0/s1
InChIKeyFUOKCUFQWWJFHY-NRFANRHFSA-N
MW421.49 g/mol
LogP4.49
Rot. Bonds10

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

(2S)-2-[[4-fluoro-2-[(3-nitrophenyl)methyl]phenyl]sulfonylmethyl]-2-methylhexanal (PubChem CID 163565169) has the molecular formula C21H24FNO5S and a molecular weight of 421.49 g/mol. Its IUPAC name is (2S)-2-[[4-fluoro-2-[(3-nitrophenyl)methyl]phenyl]sulfonylmethyl]-2-methylhexanal.

Molecular Properties

Compound Name(2S)-2-[[4-fluoro-2-[(3-nitrophenyl)methyl]phenyl]sulfonylmethyl]-2-methylhexanal
PubChem CID163565169
Molecular FormulaC21H24FNO5S
Molecular Weight421.49 g/mol
Exact Mass421.14
IUPAC Name(2S)-2-[[4-fluoro-2-[(3-nitrophenyl)methyl]phenyl]sulfonylmethyl]-2-methylhexanal
SMILESCCCC[C@@](C)(C=O)CS(=O)(=O)c1ccc(F)cc1Cc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C21H24FNO5S/c1-3-4-10-21(2,14-24)15-29(27,28)20-9-8-18(22)13-17(20)11-16-6-5-7-19(12-16)23(25)26/h5-9,12-14H,3-4,10-11,15H2,1-2H3/t21-/m0/s1
InChIKeyFUOKCUFQWWJFHY-NRFANRHFSA-N
XLogP4.49
TPSA94.35 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.49
LogP ≤ 54.49
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-[[4-fluoro-2-[(3-nitrophenyl)methyl]phenyl]sulfonylmethyl]-2-methylhexanal?
The IUPAC name of (2S)-2-[[4-fluoro-2-[(3-nitrophenyl)methyl]phenyl]sulfonylmethyl]-2-methylhexanal (CID 163565169) is (2S)-2-[[4-fluoro-2-[(3-nitrophenyl)methyl]phenyl]sulfonylmethyl]-2-methylhexanal.
What is the SMILES notation for (2S)-2-[[4-fluoro-2-[(3-nitrophenyl)methyl]phenyl]sulfonylmethyl]-2-methylhexanal?
The canonical SMILES for (2S)-2-[[4-fluoro-2-[(3-nitrophenyl)methyl]phenyl]sulfonylmethyl]-2-methylhexanal is CCCC[C@@](C)(C=O)CS(=O)(=O)c1ccc(F)cc1Cc1cccc([N+](=O)[O-])c1.
What is the InChIKey of (2S)-2-[[4-fluoro-2-[(3-nitrophenyl)methyl]phenyl]sulfonylmethyl]-2-methylhexanal?
The InChIKey is FUOKCUFQWWJFHY-NRFANRHFSA-N. The full InChI is InChI=1S/C21H24FNO5S/c1-3-4-10-21(2,14-24)15-29(27,28)20-9-8-18(22)13-17(20)11-16-6-5-7-19(12-16)23(25)26/h5-9,12-14H,3-4,10-11,15H2,1-2H3/t21-/m0/s1.
What are the key properties of (2S)-2-[[4-fluoro-2-[(3-nitrophenyl)methyl]phenyl]sulfonylmethyl]-2-methylhexanal?
(2S)-2-[[4-fluoro-2-[(3-nitrophenyl)methyl]phenyl]sulfonylmethyl]-2-methylhexanal has a molecular weight of 421.49 g/mol, XLogP of 4.49, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[4-fluoro-2-[(3-nitrophenyl)methyl]phenyl]sulfonylmethyl]-2-methylhexanal is sourced from PubChem (CID 163565169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).