(2S)-1-fluoro-3-methyl-2-phenyl-1-(phenylsulfonimidoyl)butan-2-ol

C17H20FNO2S — CID 135060795

IUPAC(2S)-1-fluoro-3-methyl-2-phenyl-1-(phenylsulfonimidoyl)butan-2-ol
SMILES[H]N=[S@@](=O)(c1ccccc1)C(F)[C@@](O)(c1ccccc1)C(C)C
InChIInChI=1S/C17H20FNO2S/c1-13(2)17(20,14-9-5-3-6-10-14)16(18)22(19,21)15-11-7-4-8-12-15/h3-13,16,19-20H,1-2H3/t16?,17-,22+/m0/s1
InChIKeyPAFZGFITQISYGJ-QUUZRVDCSA-N
MW321.42 g/mol
LogP3.93
Rot. Bonds5

About (2S)-1-fluoro-3-methyl-2-phenyl-1-(phenylsulfonimidoyl)butan-2-ol

(2S)-1-fluoro-3-methyl-2-phenyl-1-(phenylsulfonimidoyl)butan-2-ol (PubChem CID 135060795) has the molecular formula C17H20FNO2S and a molecular weight of 321.42 g/mol. Its IUPAC name is (2S)-1-fluoro-3-methyl-2-phenyl-1-(phenylsulfonimidoyl)butan-2-ol.

Molecular Properties

Compound Name(2S)-1-fluoro-3-methyl-2-phenyl-1-(phenylsulfonimidoyl)butan-2-ol
PubChem CID135060795
Molecular FormulaC17H20FNO2S
Molecular Weight321.42 g/mol
Exact Mass321.12
IUPAC Name(2S)-1-fluoro-3-methyl-2-phenyl-1-(phenylsulfonimidoyl)butan-2-ol
SMILES[H]N=[S@@](=O)(c1ccccc1)C(F)[C@@](O)(c1ccccc1)C(C)C
InChIInChI=1S/C17H20FNO2S/c1-13(2)17(20,14-9-5-3-6-10-14)16(18)22(19,21)15-11-7-4-8-12-15/h3-13,16,19-20H,1-2H3/t16?,17-,22+/m0/s1
InChIKeyPAFZGFITQISYGJ-QUUZRVDCSA-N
XLogP3.93
TPSA61.15 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.42
LogP ≤ 53.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

Rac-1,1,1-trifluoro-2-(4-(o-tolylsulfonyl)phenyl)propan-2-ol
CID 11515715
2-[4-(2-Ethylbenzenesulfonyl)phenyl]-1,1,1-trifluoropropan-2-ol
CID 52941221
Rac-2-(4-(2-cyclopropylphenylsulfonyl)phenyl)-1,1,1-trifluoropropan-2-ol
CID 52943645
Rac-1,1,1-trifluoro-2-(4-(phenylsulfonyl)phenyl)propan-2-ol
CID 52944762
Rac-2-(4-(2-tert-butylphenylsulfonyl)phenyl)-1,1,1-trifluoropropan-2-ol
CID 52946104
Rac-1,1,1-trifluoro-2-(4-(2-(trifluoromethyl)phenylsulfonyl)phenyl)propan-2-ol
CID 52949732
US9771320, Example 10
CID 118212056
US9771320, Example 125
CID 118220706
1-(Benzylsulfonyl)-2-(4-methylphenyl)-2-propanol
CID 3571091
Rac-1,1,1-trifluoro-2-(4-(2-fluorophenylsulfonyl)phenyl)propan-2-ol
CID 52941220
Rac-1,1,1-trifluoro-2-(4-(4-fluorophenylsulfonyl)phenyl)propan-2-ol
CID 52942397
Rac-1,1,1-trifluoro-2-(4-(2-isopropylphenylsulfonyl)phenyl)propan-2-ol
CID 52945262

Frequently Asked Questions

What is the IUPAC name of (2S)-1-fluoro-3-methyl-2-phenyl-1-(phenylsulfonimidoyl)butan-2-ol?
The IUPAC name of (2S)-1-fluoro-3-methyl-2-phenyl-1-(phenylsulfonimidoyl)butan-2-ol (CID 135060795) is (2S)-1-fluoro-3-methyl-2-phenyl-1-(phenylsulfonimidoyl)butan-2-ol.
What is the SMILES notation for (2S)-1-fluoro-3-methyl-2-phenyl-1-(phenylsulfonimidoyl)butan-2-ol?
The canonical SMILES for (2S)-1-fluoro-3-methyl-2-phenyl-1-(phenylsulfonimidoyl)butan-2-ol is [H]N=[S@@](=O)(c1ccccc1)C(F)[C@@](O)(c1ccccc1)C(C)C.
What is the InChIKey of (2S)-1-fluoro-3-methyl-2-phenyl-1-(phenylsulfonimidoyl)butan-2-ol?
The InChIKey is PAFZGFITQISYGJ-QUUZRVDCSA-N. The full InChI is InChI=1S/C17H20FNO2S/c1-13(2)17(20,14-9-5-3-6-10-14)16(18)22(19,21)15-11-7-4-8-12-15/h3-13,16,19-20H,1-2H3/t16?,17-,22+/m0/s1.
What are the key properties of (2S)-1-fluoro-3-methyl-2-phenyl-1-(phenylsulfonimidoyl)butan-2-ol?
(2S)-1-fluoro-3-methyl-2-phenyl-1-(phenylsulfonimidoyl)butan-2-ol has a molecular weight of 321.42 g/mol, XLogP of 3.93, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-fluoro-3-methyl-2-phenyl-1-(phenylsulfonimidoyl)butan-2-ol is sourced from PubChem (CID 135060795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).