(2S)-2-[(4-fluorophenyl)sulfonyl-phenylmethyl]butanal

C17H17FO3S — CID 138972116

IUPAC(2S)-2-[(4-fluorophenyl)sulfonyl-phenylmethyl]butanal
SMILESCC[C@@H](C=O)C(c1ccccc1)S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C17H17FO3S/c1-2-13(12-19)17(14-6-4-3-5-7-14)22(20,21)16-10-8-15(18)9-11-16/h3-13,17H,2H2,1H3/t13-,17?/m0/s1
InChIKeyOIUFWBDBIZWWNR-CWQZNGJJSA-N
MW320.38 g/mol
LogP3.57
Rot. Bonds6

About (2S)-2-[(4-fluorophenyl)sulfonyl-phenylmethyl]butanal

(2S)-2-[(4-fluorophenyl)sulfonyl-phenylmethyl]butanal (PubChem CID 138972116) has the molecular formula C17H17FO3S and a molecular weight of 320.38 g/mol. Its IUPAC name is (2S)-2-[(4-fluorophenyl)sulfonyl-phenylmethyl]butanal.

Molecular Properties

Compound Name(2S)-2-[(4-fluorophenyl)sulfonyl-phenylmethyl]butanal
PubChem CID138972116
Molecular FormulaC17H17FO3S
Molecular Weight320.38 g/mol
Exact Mass320.09
IUPAC Name(2S)-2-[(4-fluorophenyl)sulfonyl-phenylmethyl]butanal
SMILESCC[C@@H](C=O)C(c1ccccc1)S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C17H17FO3S/c1-2-13(12-19)17(14-6-4-3-5-7-14)22(20,21)16-10-8-15(18)9-11-16/h3-13,17H,2H2,1H3/t13-,17?/m0/s1
InChIKeyOIUFWBDBIZWWNR-CWQZNGJJSA-N
XLogP3.57
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.38
LogP ≤ 53.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-((4-Methylphenyl)sulfonyl)-4-phenyl-2-butanone
CID 3127843
3-((4-Fluorophenyl)sulfonyl)-1-(4-methylphenyl)-1-propanone
CID 4626060
1,1-Diphenyl-3-(phenylsulfonyl)propan-2-one
CID 44437611
2-[(E)-2-(4-Fluoro-phenyl)-vinyl]-3-(4-methanesulfonyl-phenyl)-cyclopent-2-enone
CID 10832104
1-(Benzenesulfonyl)-1,3-diphenylpropan-2-one
CID 357758
5,5-Bis(benzenesulfonyl)-5-fluoro-4-(4-fluorophenyl)pentan-2-one
CID 135068002
3-[Bis(benzenesulfonyl)-fluoromethyl]pentanal
CID 135070963
4-Phenyl-2-phenylsulfanylbutanal
CID 14224248
1-[4-[3-(4-Fluorophenyl)sulfonylpropyl]phenyl]ethanone
CID 51050215
(2R)-4,4-bis(benzenesulfonyl)-2-(4-fluorophenyl)-2-methylbutanal
CID 71467076
(S)-4-(phenylthio)-3-(4-(trifluoromethyl)phenyl)butanal
CID 124201943
[(Z)-2-(4-fluorophenyl)-1-(4-methylsulfonylphenyl)-3-oxoprop-1-enyl] selenocyanate
CID 135000189

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(4-fluorophenyl)sulfonyl-phenylmethyl]butanal?
The IUPAC name of (2S)-2-[(4-fluorophenyl)sulfonyl-phenylmethyl]butanal (CID 138972116) is (2S)-2-[(4-fluorophenyl)sulfonyl-phenylmethyl]butanal.
What is the SMILES notation for (2S)-2-[(4-fluorophenyl)sulfonyl-phenylmethyl]butanal?
The canonical SMILES for (2S)-2-[(4-fluorophenyl)sulfonyl-phenylmethyl]butanal is CC[C@@H](C=O)C(c1ccccc1)S(=O)(=O)c1ccc(F)cc1.
What is the InChIKey of (2S)-2-[(4-fluorophenyl)sulfonyl-phenylmethyl]butanal?
The InChIKey is OIUFWBDBIZWWNR-CWQZNGJJSA-N. The full InChI is InChI=1S/C17H17FO3S/c1-2-13(12-19)17(14-6-4-3-5-7-14)22(20,21)16-10-8-15(18)9-11-16/h3-13,17H,2H2,1H3/t13-,17?/m0/s1.
What are the key properties of (2S)-2-[(4-fluorophenyl)sulfonyl-phenylmethyl]butanal?
(2S)-2-[(4-fluorophenyl)sulfonyl-phenylmethyl]butanal has a molecular weight of 320.38 g/mol, XLogP of 3.57, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(4-fluorophenyl)sulfonyl-phenylmethyl]butanal is sourced from PubChem (CID 138972116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).