(3S)-4,4-bis(benzenesulfonyl)-4-fluoro-3-(4-nitrophenyl)butanal

C22H18FNO7S2 — CID 101483656

IUPAC(3S)-4,4-bis(benzenesulfonyl)-4-fluoro-3-(4-nitrophenyl)butanal
SMILESO=CC[C@@H](c1ccc([N+](=O)[O-])cc1)C(F)(S(=O)(=O)c1ccccc1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C22H18FNO7S2/c23-22(32(28,29)19-7-3-1-4-8-19,33(30,31)20-9-5-2-6-10-20)21(15-16-25)17-11-13-18(14-12-17)24(26)27/h1-14,16,21H,15H2/t21-/m0/s1
InChIKeyVZAQLXKNDAJZDK-NRFANRHFSA-N
MW491.52 g/mol
LogP3.84
Rot. Bonds9

About (3S)-4,4-bis(benzenesulfonyl)-4-fluoro-3-(4-nitrophenyl)butanal

(3S)-4,4-bis(benzenesulfonyl)-4-fluoro-3-(4-nitrophenyl)butanal (PubChem CID 101483656) has the molecular formula C22H18FNO7S2 and a molecular weight of 491.52 g/mol. Its IUPAC name is (3S)-4,4-bis(benzenesulfonyl)-4-fluoro-3-(4-nitrophenyl)butanal.

Molecular Properties

Compound Name(3S)-4,4-bis(benzenesulfonyl)-4-fluoro-3-(4-nitrophenyl)butanal
PubChem CID101483656
Molecular FormulaC22H18FNO7S2
Molecular Weight491.52 g/mol
Exact Mass491.05
IUPAC Name(3S)-4,4-bis(benzenesulfonyl)-4-fluoro-3-(4-nitrophenyl)butanal
SMILESO=CC[C@@H](c1ccc([N+](=O)[O-])cc1)C(F)(S(=O)(=O)c1ccccc1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C22H18FNO7S2/c23-22(32(28,29)19-7-3-1-4-8-19,33(30,31)20-9-5-2-6-10-20)21(15-16-25)17-11-13-18(14-12-17)24(26)27/h1-14,16,21H,15H2/t21-/m0/s1
InChIKeyVZAQLXKNDAJZDK-NRFANRHFSA-N
XLogP3.84
TPSA128.49 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.52
LogP ≤ 53.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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

(3S)-4,4-bis(benzenesulfonyl)-4-fluoro-3-(4-nitrophenyl)butan-1-ol
CID 101483658
methyl (3R)-4,4-bis(benzenesulfonyl)-4-fluoro-2-methylidene-3-(4-nitrophenyl)butanoate
CID 101534098
2-Butyl-2-[[4-fluoro-2-[(3-nitrophenyl)methyl]phenyl]sulfonylmethyl]hexanal
CID 11282672
(2R)-2-ethyl-2-[[4-fluoro-2-[(3-nitrophenyl)methyl]phenyl]sulfonylmethyl]hexanal
CID 58460932
(2S)-2-ethyl-2-[[4-fluoro-2-[(3-nitrophenyl)methyl]phenyl]sulfonylmethyl]hexanal
CID 58460945
Methyl 4-[4-[difluoro-(4-nitrophenyl)methyl]phenyl]sulfonyl-3-phenylbutanoate
CID 69978784
2-[[4-Fluoro-2-[(3-nitrophenyl)methyl]phenyl]sulfonylmethyl]hexanal
CID 134187027
CID 143885274
CID 143885274
(3S)-5-ethyl-1-[4-fluoro-2-[(3-nitrophenyl)methyl]phenyl]-1-oxo-4-propyl-3,4-dihydro-2H-thiophene-3-carbaldehyde
CID 143885322
(2S)-2-[[4-fluoro-2-[(3-nitrophenyl)methyl]phenyl]sulfonylmethyl]-2-methylhexanal
CID 163565169
(2R)-2-[[4-fluoro-2-[(3-nitrophenyl)methyl]phenyl]sulfonylmethyl]-2-methylhexanal
CID 163565170
S-(2,2,2-trifluoroethyl) (2S,3R)-2-(4-nitrophenyl)-5-oxo-3-phenylpentanethioate
CID 24896898

Frequently Asked Questions

What is the IUPAC name of (3S)-4,4-bis(benzenesulfonyl)-4-fluoro-3-(4-nitrophenyl)butanal?
The IUPAC name of (3S)-4,4-bis(benzenesulfonyl)-4-fluoro-3-(4-nitrophenyl)butanal (CID 101483656) is (3S)-4,4-bis(benzenesulfonyl)-4-fluoro-3-(4-nitrophenyl)butanal.
What is the SMILES notation for (3S)-4,4-bis(benzenesulfonyl)-4-fluoro-3-(4-nitrophenyl)butanal?
The canonical SMILES for (3S)-4,4-bis(benzenesulfonyl)-4-fluoro-3-(4-nitrophenyl)butanal is O=CC[C@@H](c1ccc([N+](=O)[O-])cc1)C(F)(S(=O)(=O)c1ccccc1)S(=O)(=O)c1ccccc1.
What is the InChIKey of (3S)-4,4-bis(benzenesulfonyl)-4-fluoro-3-(4-nitrophenyl)butanal?
The InChIKey is VZAQLXKNDAJZDK-NRFANRHFSA-N. The full InChI is InChI=1S/C22H18FNO7S2/c23-22(32(28,29)19-7-3-1-4-8-19,33(30,31)20-9-5-2-6-10-20)21(15-16-25)17-11-13-18(14-12-17)24(26)27/h1-14,16,21H,15H2/t21-/m0/s1.
What are the key properties of (3S)-4,4-bis(benzenesulfonyl)-4-fluoro-3-(4-nitrophenyl)butanal?
(3S)-4,4-bis(benzenesulfonyl)-4-fluoro-3-(4-nitrophenyl)butanal has a molecular weight of 491.52 g/mol, XLogP of 3.84, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-4,4-bis(benzenesulfonyl)-4-fluoro-3-(4-nitrophenyl)butanal is sourced from PubChem (CID 101483656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).