4-(4-chlorophenyl)sulfonyl-4-(2,5-difluorophenyl)-3-methylbutanal

C17H15ClF2O3S — CID 86601720

IUPAC4-(4-chlorophenyl)sulfonyl-4-(2,5-difluorophenyl)-3-methylbutanal
SMILESCC(CC=O)C(c1cc(F)ccc1F)S(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C17H15ClF2O3S/c1-11(8-9-21)17(15-10-13(19)4-7-16(15)20)24(22,23)14-5-2-12(18)3-6-14/h2-7,9-11,17H,8H2,1H3
InChIKeyNDKHDCXNVLSPQK-UHFFFAOYSA-N
MW372.82 g/mol
LogP4.36
Rot. Bonds6

About 4-(4-chlorophenyl)sulfonyl-4-(2,5-difluorophenyl)-3-methylbutanal

4-(4-chlorophenyl)sulfonyl-4-(2,5-difluorophenyl)-3-methylbutanal (PubChem CID 86601720) has the molecular formula C17H15ClF2O3S and a molecular weight of 372.82 g/mol. Its IUPAC name is 4-(4-chlorophenyl)sulfonyl-4-(2,5-difluorophenyl)-3-methylbutanal.

Molecular Properties

Compound Name4-(4-chlorophenyl)sulfonyl-4-(2,5-difluorophenyl)-3-methylbutanal
PubChem CID86601720
Molecular FormulaC17H15ClF2O3S
Molecular Weight372.82 g/mol
Exact Mass372.04
IUPAC Name4-(4-chlorophenyl)sulfonyl-4-(2,5-difluorophenyl)-3-methylbutanal
SMILESCC(CC=O)C(c1cc(F)ccc1F)S(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C17H15ClF2O3S/c1-11(8-9-21)17(15-10-13(19)4-7-16(15)20)24(22,23)14-5-2-12(18)3-6-14/h2-7,9-11,17H,8H2,1H3
InChIKeyNDKHDCXNVLSPQK-UHFFFAOYSA-N
XLogP4.36
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.82
LogP ≤ 54.36
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-[1-(4-chlorophenyl)sulfonyl-2-methyl-5-methylsulfinylpentyl]-1,4-difluorobenzene
CID 59750710
tert-butyl-[(2R,3S)-3-(4-chlorophenyl)sulfonyl-3-(2,5-difluorophenyl)-2-methylpropyl]carbamic acid
CID 91018614
[(2R,3S)-3-(4-chlorophenyl)sulfonyl-3-(2,5-difluorophenyl)-2-methylpropyl]-(4-cyanophenyl)carbamic acid
CID 90998121
2-(4-chlorophenyl)sulfonyl-2-(2,5-difluorophenyl)-N,N-dimethylethanamine
CID 16681305
[(2R,3S)-3-(4-chlorophenyl)sulfonyl-3-(2,5-difluorophenyl)-2-methylpropyl] 4-(2,2-dimethylpropanoyl)piperazine-1-carboxylate
CID 10311942
3-(2,5-difluorophenyl)-4-methylpentanal
CID 83835212
2-[4-[(2R,3S)-3-(4-chlorophenyl)sulfonyl-3-(2,5-difluorophenyl)-2-methylpropoxy]carbonylpiperazin-1-yl]acetic acid
CID 151819913
2-[1-(4-chlorophenyl)sulfonyl-6-methylsulfonylhexyl]-1,4-difluorobenzene
CID 59750834
2-[1-(4-chlorophenyl)sulfonyl-4-phenylpentyl]-1,4-difluorobenzene
CID 23028629
ethyl 2-(4-chlorophenyl)sulfonyl-2-(2,5-difluorophenyl)acetate
CID 142175698
3-(2-chloro-5-fluorophenyl)pentanal
CID 83835553
3-(5-chloro-2-fluorophenyl)butanal
CID 117289601

Frequently Asked Questions

What is the IUPAC name of 4-(4-chlorophenyl)sulfonyl-4-(2,5-difluorophenyl)-3-methylbutanal?
The IUPAC name of 4-(4-chlorophenyl)sulfonyl-4-(2,5-difluorophenyl)-3-methylbutanal (CID 86601720) is 4-(4-chlorophenyl)sulfonyl-4-(2,5-difluorophenyl)-3-methylbutanal.
What is the SMILES notation for 4-(4-chlorophenyl)sulfonyl-4-(2,5-difluorophenyl)-3-methylbutanal?
The canonical SMILES for 4-(4-chlorophenyl)sulfonyl-4-(2,5-difluorophenyl)-3-methylbutanal is CC(CC=O)C(c1cc(F)ccc1F)S(=O)(=O)c1ccc(Cl)cc1.
What is the InChIKey of 4-(4-chlorophenyl)sulfonyl-4-(2,5-difluorophenyl)-3-methylbutanal?
The InChIKey is NDKHDCXNVLSPQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15ClF2O3S/c1-11(8-9-21)17(15-10-13(19)4-7-16(15)20)24(22,23)14-5-2-12(18)3-6-14/h2-7,9-11,17H,8H2,1H3.
What are the key properties of 4-(4-chlorophenyl)sulfonyl-4-(2,5-difluorophenyl)-3-methylbutanal?
4-(4-chlorophenyl)sulfonyl-4-(2,5-difluorophenyl)-3-methylbutanal has a molecular weight of 372.82 g/mol, XLogP of 4.36, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chlorophenyl)sulfonyl-4-(2,5-difluorophenyl)-3-methylbutanal is sourced from PubChem (CID 86601720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).