2-(4-chlorophenyl)-3-[(S)-ethylsulfinyl]-5-fluoro-1-benzofuran

C16H12ClFO2S — CID 139078549

IUPAC2-(4-chlorophenyl)-3-[(S)-ethylsulfinyl]-5-fluoro-1-benzofuran
SMILESCC[S@](=O)c1c(-c2ccc(Cl)cc2)oc2ccc(F)cc12
InChIInChI=1S/C16H12ClFO2S/c1-2-21(19)16-13-9-12(18)7-8-14(13)20-15(16)10-3-5-11(17)6-4-10/h3-9H,2H2,1H3/t21-/m0/s1
InChIKeyPLRXMOQVYBUVAD-NRFANRHFSA-N
MW322.79 g/mol
LogP5.02
Rot. Bonds3

About 2-(4-chlorophenyl)-3-[(S)-ethylsulfinyl]-5-fluoro-1-benzofuran

2-(4-chlorophenyl)-3-[(S)-ethylsulfinyl]-5-fluoro-1-benzofuran (PubChem CID 139078549) has the molecular formula C16H12ClFO2S and a molecular weight of 322.79 g/mol. Its IUPAC name is 2-(4-chlorophenyl)-3-[(S)-ethylsulfinyl]-5-fluoro-1-benzofuran.

Molecular Properties

Compound Name2-(4-chlorophenyl)-3-[(S)-ethylsulfinyl]-5-fluoro-1-benzofuran
PubChem CID139078549
Molecular FormulaC16H12ClFO2S
Molecular Weight322.79 g/mol
Exact Mass322.02
IUPAC Name2-(4-chlorophenyl)-3-[(S)-ethylsulfinyl]-5-fluoro-1-benzofuran
SMILESCC[S@](=O)c1c(-c2ccc(Cl)cc2)oc2ccc(F)cc12
InChIInChI=1S/C16H12ClFO2S/c1-2-21(19)16-13-9-12(18)7-8-14(13)20-15(16)10-3-5-11(17)6-4-10/h3-9H,2H2,1H3/t21-/m0/s1
InChIKeyPLRXMOQVYBUVAD-NRFANRHFSA-N
XLogP5.02
TPSA30.21 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500322.79
LogP ≤ 55.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2-(4-chlorophenyl)-3-[(R)-ethylsulfinyl]-5-iodo-7-methyl-1-benzofuran
CID 139080415
5-fluoro-2-(3-fluorophenyl)-3-[(R)-methylsulfinyl]-1-benzofuran
CID 139087024
2-(4-fluorophenyl)-5-iodo-3-[(R)-methylsulfinyl]-1-benzofuran
CID 139078206
2-(4-fluorophenyl)-3-methylsulfinyl-1-benzofuran
CID 90888389
5-chloro-2-(4-fluorophenyl)-1-benzofuran-3-carboxylic acid
CID 142773378
5-fluoro-2-(4-fluorophenyl)-1-benzofuran-3-carboxylic acid
CID 142773376
3-ethylsulfinyl-2-(3-fluorophenyl)-5-iodo-7-methyl-1-benzofuran
CID 123632211
6-chloro-3-ethoxy-2-(4-methylphenyl)chromen-4-one
CID 7746663
6-bromo-2-(4-chlorophenyl)-3-propoxychromen-4-one
CID 56994559
2-(4-chlorophenyl)-6-(4-fluorophenyl)pyran-4-one
CID 10542280
methyl 2-[5-fluoro-3-[(S)-methylsulfinyl]-1-benzofuran-2-yl]acetate
CID 139077261
5-cyclohexyl-2-(4-fluorophenyl)-3-[(R)-phenylsulfinyl]-1-benzofuran
CID 139085974

Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenyl)-3-[(S)-ethylsulfinyl]-5-fluoro-1-benzofuran?
The IUPAC name of 2-(4-chlorophenyl)-3-[(S)-ethylsulfinyl]-5-fluoro-1-benzofuran (CID 139078549) is 2-(4-chlorophenyl)-3-[(S)-ethylsulfinyl]-5-fluoro-1-benzofuran.
What is the SMILES notation for 2-(4-chlorophenyl)-3-[(S)-ethylsulfinyl]-5-fluoro-1-benzofuran?
The canonical SMILES for 2-(4-chlorophenyl)-3-[(S)-ethylsulfinyl]-5-fluoro-1-benzofuran is CC[S@](=O)c1c(-c2ccc(Cl)cc2)oc2ccc(F)cc12.
What is the InChIKey of 2-(4-chlorophenyl)-3-[(S)-ethylsulfinyl]-5-fluoro-1-benzofuran?
The InChIKey is PLRXMOQVYBUVAD-NRFANRHFSA-N. The full InChI is InChI=1S/C16H12ClFO2S/c1-2-21(19)16-13-9-12(18)7-8-14(13)20-15(16)10-3-5-11(17)6-4-10/h3-9H,2H2,1H3/t21-/m0/s1.
What are the key properties of 2-(4-chlorophenyl)-3-[(S)-ethylsulfinyl]-5-fluoro-1-benzofuran?
2-(4-chlorophenyl)-3-[(S)-ethylsulfinyl]-5-fluoro-1-benzofuran has a molecular weight of 322.79 g/mol, XLogP of 5.02, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenyl)-3-[(S)-ethylsulfinyl]-5-fluoro-1-benzofuran is sourced from PubChem (CID 139078549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).