(3S)-4,4-bis(benzenesulfonyl)-4-fluoro-3-phenylbutanal

C22H19FO5S2 — CID 135060781

IUPAC(3S)-4,4-bis(benzenesulfonyl)-4-fluoro-3-phenylbutanal
SMILESO=CC[C@@H](c1ccccc1)C(F)(S(=O)(=O)c1ccccc1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C22H19FO5S2/c23-22(29(25,26)19-12-6-2-7-13-19,30(27,28)20-14-8-3-9-15-20)21(16-17-24)18-10-4-1-5-11-18/h1-15,17,21H,16H2/t21-/m0/s1
InChIKeyRYWHMFVXZNIAFO-NRFANRHFSA-N
MW446.52 g/mol
LogP3.93
Rot. Bonds8

About (3S)-4,4-bis(benzenesulfonyl)-4-fluoro-3-phenylbutanal

(3S)-4,4-bis(benzenesulfonyl)-4-fluoro-3-phenylbutanal (PubChem CID 135060781) has the molecular formula C22H19FO5S2 and a molecular weight of 446.52 g/mol. Its IUPAC name is (3S)-4,4-bis(benzenesulfonyl)-4-fluoro-3-phenylbutanal.

Molecular Properties

Compound Name(3S)-4,4-bis(benzenesulfonyl)-4-fluoro-3-phenylbutanal
PubChem CID135060781
Molecular FormulaC22H19FO5S2
Molecular Weight446.52 g/mol
Exact Mass446.07
IUPAC Name(3S)-4,4-bis(benzenesulfonyl)-4-fluoro-3-phenylbutanal
SMILESO=CC[C@@H](c1ccccc1)C(F)(S(=O)(=O)c1ccccc1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C22H19FO5S2/c23-22(29(25,26)19-12-6-2-7-13-19,30(27,28)20-14-8-3-9-15-20)21(16-17-24)18-10-4-1-5-11-18/h1-15,17,21H,16H2/t21-/m0/s1
InChIKeyRYWHMFVXZNIAFO-NRFANRHFSA-N
XLogP3.93
TPSA85.35 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.52
LogP ≤ 53.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

cis-(2R,3R)-2-(benzenesulfonyl)-2-benzyl-3-(2-oxopropyl)cyclohexan-1-one
CID 25163012
1,1-Diphenyl-3-(phenylsulfonyl)propan-2-one
CID 44437611
1,5-Bis(benzenesulfonyl)-1,5-diphenyl-pentan-3-one
CID 71570035
4,4-Bis(benzenesulfonyl)-4-fluoro-3-methyl-1-phenylbutan-1-one
CID 44231863
4,4-Bis(benzenesulfonyl)-4-fluoro-1,3-diphenylbutan-1-one
CID 101855326
5,5-Bis(benzenesulfonyl)-5-fluoro-4-(4-fluorophenyl)pentan-2-one
CID 135068002
5,5-Bis(benzenesulfonyl)-5-fluoro-4-phenylpentan-2-one
CID 135070336
3-[Bis(benzenesulfonyl)-fluoromethyl]pentanal
CID 135070963
[(2R)-1,1-bis(benzenesulfonyl)-1-fluoropropan-2-yl]benzene
CID 16748421
(E,3S)-3-[bis(benzenesulfonyl)-fluoromethyl]hex-4-enal
CID 44208037
4-[(2S)-1,1-bis(benzenesulfonyl)-1-fluoro-4-oxobutan-2-yl]benzonitrile
CID 44208038
methyl (3R)-4,4-bis(benzenesulfonyl)-4-fluoro-2-methylidene-3-phenylbutanoate
CID 54577206

Frequently Asked Questions

What is the IUPAC name of (3S)-4,4-bis(benzenesulfonyl)-4-fluoro-3-phenylbutanal?
The IUPAC name of (3S)-4,4-bis(benzenesulfonyl)-4-fluoro-3-phenylbutanal (CID 135060781) is (3S)-4,4-bis(benzenesulfonyl)-4-fluoro-3-phenylbutanal.
What is the SMILES notation for (3S)-4,4-bis(benzenesulfonyl)-4-fluoro-3-phenylbutanal?
The canonical SMILES for (3S)-4,4-bis(benzenesulfonyl)-4-fluoro-3-phenylbutanal is O=CC[C@@H](c1ccccc1)C(F)(S(=O)(=O)c1ccccc1)S(=O)(=O)c1ccccc1.
What is the InChIKey of (3S)-4,4-bis(benzenesulfonyl)-4-fluoro-3-phenylbutanal?
The InChIKey is RYWHMFVXZNIAFO-NRFANRHFSA-N. The full InChI is InChI=1S/C22H19FO5S2/c23-22(29(25,26)19-12-6-2-7-13-19,30(27,28)20-14-8-3-9-15-20)21(16-17-24)18-10-4-1-5-11-18/h1-15,17,21H,16H2/t21-/m0/s1.
What are the key properties of (3S)-4,4-bis(benzenesulfonyl)-4-fluoro-3-phenylbutanal?
(3S)-4,4-bis(benzenesulfonyl)-4-fluoro-3-phenylbutanal has a molecular weight of 446.52 g/mol, XLogP of 3.93, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-4,4-bis(benzenesulfonyl)-4-fluoro-3-phenylbutanal is sourced from PubChem (CID 135060781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).