4-[2-(4-tert-butylphenyl)sulfonyl-1-fluoroethyl]benzaldehyde

C19H21FO3S — CID 154714010

IUPAC4-[2-(4-tert-butylphenyl)sulfonyl-1-fluoroethyl]benzaldehyde
SMILESCC(C)(C)c1ccc(S(=O)(=O)CC(F)c2ccc(C=O)cc2)cc1
InChIInChI=1S/C19H21FO3S/c1-19(2,3)16-8-10-17(11-9-16)24(22,23)13-18(20)15-6-4-14(12-21)5-7-15/h4-12,18H,13H2,1-3H3
InChIKeyPDCJTCMFIXFGSK-UHFFFAOYSA-N
MW348.44 g/mol
LogP4.28
Rot. Bonds5

About 4-[2-(4-tert-butylphenyl)sulfonyl-1-fluoroethyl]benzaldehyde

4-[2-(4-tert-butylphenyl)sulfonyl-1-fluoroethyl]benzaldehyde (PubChem CID 154714010) has the molecular formula C19H21FO3S and a molecular weight of 348.44 g/mol. Its IUPAC name is 4-[2-(4-tert-butylphenyl)sulfonyl-1-fluoroethyl]benzaldehyde.

Molecular Properties

Compound Name4-[2-(4-tert-butylphenyl)sulfonyl-1-fluoroethyl]benzaldehyde
PubChem CID154714010
Molecular FormulaC19H21FO3S
Molecular Weight348.44 g/mol
Exact Mass348.12
IUPAC Name4-[2-(4-tert-butylphenyl)sulfonyl-1-fluoroethyl]benzaldehyde
SMILESCC(C)(C)c1ccc(S(=O)(=O)CC(F)c2ccc(C=O)cc2)cc1
InChIInChI=1S/C19H21FO3S/c1-19(2,3)16-8-10-17(11-9-16)24(22,23)13-18(20)15-6-4-14(12-21)5-7-15/h4-12,18H,13H2,1-3H3
InChIKeyPDCJTCMFIXFGSK-UHFFFAOYSA-N
XLogP4.28
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.44
LogP ≤ 54.28
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

2-((4-Methylphenyl)sulphonyl)-1-phenylethan-1-one
CID 97654
2-(Phenylsulfonyl)-1-p-tolylethanone
CID 15627039
4-(Methylsulfonyl)benzaldehyde
CID 220376
1-(4-Fluorophenyl)-3-[(4-methylphenyl)sulfonyl]-1-propanone
CID 5225625
3-((4-Fluorophenyl)sulfonyl)-1-(4-methylphenyl)-1-propanone
CID 4626060
4'-(Methylthio)(1,1'-biphenyl)-4-carboxaldehyde
CID 1394475
1,3-Diarylprop-2-yn-1-one, 13c
CID 11544399
1,3-Diarylprop-2-yn-1-one, 13e
CID 11716838
11|A-Hsd1-IN-11
CID 11232699
1-[4-[(E)-1-(benzenesulfonyl)-3,3,3-trifluoroprop-1-enyl]phenyl]ethanone
CID 164055293
(4-Fluorophenyl)(4-methanesulfonylphenyl)methanone
CID 10107581
1,3-Diarylprop-2-yn-1-one, 13d
CID 11493844

Frequently Asked Questions

What is the IUPAC name of 4-[2-(4-tert-butylphenyl)sulfonyl-1-fluoroethyl]benzaldehyde?
The IUPAC name of 4-[2-(4-tert-butylphenyl)sulfonyl-1-fluoroethyl]benzaldehyde (CID 154714010) is 4-[2-(4-tert-butylphenyl)sulfonyl-1-fluoroethyl]benzaldehyde.
What is the SMILES notation for 4-[2-(4-tert-butylphenyl)sulfonyl-1-fluoroethyl]benzaldehyde?
The canonical SMILES for 4-[2-(4-tert-butylphenyl)sulfonyl-1-fluoroethyl]benzaldehyde is CC(C)(C)c1ccc(S(=O)(=O)CC(F)c2ccc(C=O)cc2)cc1.
What is the InChIKey of 4-[2-(4-tert-butylphenyl)sulfonyl-1-fluoroethyl]benzaldehyde?
The InChIKey is PDCJTCMFIXFGSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21FO3S/c1-19(2,3)16-8-10-17(11-9-16)24(22,23)13-18(20)15-6-4-14(12-21)5-7-15/h4-12,18H,13H2,1-3H3.
What are the key properties of 4-[2-(4-tert-butylphenyl)sulfonyl-1-fluoroethyl]benzaldehyde?
4-[2-(4-tert-butylphenyl)sulfonyl-1-fluoroethyl]benzaldehyde has a molecular weight of 348.44 g/mol, XLogP of 4.28, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(4-tert-butylphenyl)sulfonyl-1-fluoroethyl]benzaldehyde is sourced from PubChem (CID 154714010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).