(5R,6S)-5-(4-tert-butylphenyl)sulfonyl-6-fluoro-6-phenylhexan-2-one

C22H27FO3S — CID 154715284

IUPAC(5R,6S)-5-(4-tert-butylphenyl)sulfonyl-6-fluoro-6-phenylhexan-2-one
SMILESCC(=O)CC[C@H]([C@@H](F)c1ccccc1)S(=O)(=O)c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C22H27FO3S/c1-16(24)10-15-20(21(23)17-8-6-5-7-9-17)27(25,26)19-13-11-18(12-14-19)22(2,3)4/h5-9,11-14,20-21H,10,15H2,1-4H3/t20-,21+/m1/s1
InChIKeyVNMCJHHLZZSPSV-RTWAWAEBSA-N
MW390.52 g/mol
LogP5.21
Rot. Bonds7

About (5R,6S)-5-(4-tert-butylphenyl)sulfonyl-6-fluoro-6-phenylhexan-2-one

(5R,6S)-5-(4-tert-butylphenyl)sulfonyl-6-fluoro-6-phenylhexan-2-one (PubChem CID 154715284) has the molecular formula C22H27FO3S and a molecular weight of 390.52 g/mol. Its IUPAC name is (5R,6S)-5-(4-tert-butylphenyl)sulfonyl-6-fluoro-6-phenylhexan-2-one.

Molecular Properties

Compound Name(5R,6S)-5-(4-tert-butylphenyl)sulfonyl-6-fluoro-6-phenylhexan-2-one
PubChem CID154715284
Molecular FormulaC22H27FO3S
Molecular Weight390.52 g/mol
Exact Mass390.17
IUPAC Name(5R,6S)-5-(4-tert-butylphenyl)sulfonyl-6-fluoro-6-phenylhexan-2-one
SMILESCC(=O)CC[C@H]([C@@H](F)c1ccccc1)S(=O)(=O)c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C22H27FO3S/c1-16(24)10-15-20(21(23)17-8-6-5-7-9-17)27(25,26)19-13-11-18(12-14-19)22(2,3)4/h5-9,11-14,20-21H,10,15H2,1-4H3/t20-,21+/m1/s1
InChIKeyVNMCJHHLZZSPSV-RTWAWAEBSA-N
XLogP5.21
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500390.52
LogP ≤ 55.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

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L-776967
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2-(3,4-Difluoro-phenyl)-3-(4-methanesulfonyl-phenyl)-cyclopent-2-enone
CID 10521660
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CID 10830272
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Frequently Asked Questions

What is the IUPAC name of (5R,6S)-5-(4-tert-butylphenyl)sulfonyl-6-fluoro-6-phenylhexan-2-one?
The IUPAC name of (5R,6S)-5-(4-tert-butylphenyl)sulfonyl-6-fluoro-6-phenylhexan-2-one (CID 154715284) is (5R,6S)-5-(4-tert-butylphenyl)sulfonyl-6-fluoro-6-phenylhexan-2-one.
What is the SMILES notation for (5R,6S)-5-(4-tert-butylphenyl)sulfonyl-6-fluoro-6-phenylhexan-2-one?
The canonical SMILES for (5R,6S)-5-(4-tert-butylphenyl)sulfonyl-6-fluoro-6-phenylhexan-2-one is CC(=O)CC[C@H]([C@@H](F)c1ccccc1)S(=O)(=O)c1ccc(C(C)(C)C)cc1.
What is the InChIKey of (5R,6S)-5-(4-tert-butylphenyl)sulfonyl-6-fluoro-6-phenylhexan-2-one?
The InChIKey is VNMCJHHLZZSPSV-RTWAWAEBSA-N. The full InChI is InChI=1S/C22H27FO3S/c1-16(24)10-15-20(21(23)17-8-6-5-7-9-17)27(25,26)19-13-11-18(12-14-19)22(2,3)4/h5-9,11-14,20-21H,10,15H2,1-4H3/t20-,21+/m1/s1.
What are the key properties of (5R,6S)-5-(4-tert-butylphenyl)sulfonyl-6-fluoro-6-phenylhexan-2-one?
(5R,6S)-5-(4-tert-butylphenyl)sulfonyl-6-fluoro-6-phenylhexan-2-one has a molecular weight of 390.52 g/mol, XLogP of 5.21, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,6S)-5-(4-tert-butylphenyl)sulfonyl-6-fluoro-6-phenylhexan-2-one is sourced from PubChem (CID 154715284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).