(2S)-1-fluoro-2-(4-methylphenyl)-1-(phenylsulfonimidoyl)propan-2-ol

C16H18FNO2S — CID 135060998

IUPAC(2S)-1-fluoro-2-(4-methylphenyl)-1-(phenylsulfonimidoyl)propan-2-ol
SMILES[H]N=[S@@](=O)(c1ccccc1)C(F)[C@@](C)(O)c1ccc(C)cc1
InChIInChI=1S/C16H18FNO2S/c1-12-8-10-13(11-9-12)16(2,19)15(17)21(18,20)14-6-4-3-5-7-14/h3-11,15,18-19H,1-2H3/t15?,16-,21+/m0/s1
InChIKeyPKMODSLYBHQWPB-XLHBHFNASA-N
MW307.39 g/mol
LogP3.60
Rot. Bonds4

About (2S)-1-fluoro-2-(4-methylphenyl)-1-(phenylsulfonimidoyl)propan-2-ol

(2S)-1-fluoro-2-(4-methylphenyl)-1-(phenylsulfonimidoyl)propan-2-ol (PubChem CID 135060998) has the molecular formula C16H18FNO2S and a molecular weight of 307.39 g/mol. Its IUPAC name is (2S)-1-fluoro-2-(4-methylphenyl)-1-(phenylsulfonimidoyl)propan-2-ol.

Molecular Properties

Compound Name(2S)-1-fluoro-2-(4-methylphenyl)-1-(phenylsulfonimidoyl)propan-2-ol
PubChem CID135060998
Molecular FormulaC16H18FNO2S
Molecular Weight307.39 g/mol
Exact Mass307.10
IUPAC Name(2S)-1-fluoro-2-(4-methylphenyl)-1-(phenylsulfonimidoyl)propan-2-ol
SMILES[H]N=[S@@](=O)(c1ccccc1)C(F)[C@@](C)(O)c1ccc(C)cc1
InChIInChI=1S/C16H18FNO2S/c1-12-8-10-13(11-9-12)16(2,19)15(17)21(18,20)14-6-4-3-5-7-14/h3-11,15,18-19H,1-2H3/t15?,16-,21+/m0/s1
InChIKeyPKMODSLYBHQWPB-XLHBHFNASA-N
XLogP3.60
TPSA61.15 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.39
LogP ≤ 53.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1,1,1,3,3,3-Hexafluoro-2-(4-{1-[(4-fluorophenyl)sulfonyl]cyclopentyl}phenyl)propan-2-ol
CID 118212096
2-[4-(2-Ethylbenzenesulfonyl)phenyl]-1,1,1-trifluoropropan-2-ol
CID 52941221
Rac-1,1,1-trifluoro-2-(4-(phenylsulfonyl)phenyl)propan-2-ol
CID 52944762
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-isopropylphenylsulfonyl)phenyl)propan-2-ol
CID 52945262
Rac-1,1,1-trifluoro-2-(4-(2-(2-hydroxypropan-2-yl)phenylsulfonyl)phenyl)propan-2-ol
CID 52946156
US9771320, Example 128
CID 118220705
US9771320, Example 2
CID 118220742
1-(Benzylsulfonyl)-2-phenyl-2-propanol
CID 4255750
2-(Benzylsulfinyl)-1,1-diphenyl-1-ethanol
CID 2765160

Frequently Asked Questions

What is the IUPAC name of (2S)-1-fluoro-2-(4-methylphenyl)-1-(phenylsulfonimidoyl)propan-2-ol?
The IUPAC name of (2S)-1-fluoro-2-(4-methylphenyl)-1-(phenylsulfonimidoyl)propan-2-ol (CID 135060998) is (2S)-1-fluoro-2-(4-methylphenyl)-1-(phenylsulfonimidoyl)propan-2-ol.
What is the SMILES notation for (2S)-1-fluoro-2-(4-methylphenyl)-1-(phenylsulfonimidoyl)propan-2-ol?
The canonical SMILES for (2S)-1-fluoro-2-(4-methylphenyl)-1-(phenylsulfonimidoyl)propan-2-ol is [H]N=[S@@](=O)(c1ccccc1)C(F)[C@@](C)(O)c1ccc(C)cc1.
What is the InChIKey of (2S)-1-fluoro-2-(4-methylphenyl)-1-(phenylsulfonimidoyl)propan-2-ol?
The InChIKey is PKMODSLYBHQWPB-XLHBHFNASA-N. The full InChI is InChI=1S/C16H18FNO2S/c1-12-8-10-13(11-9-12)16(2,19)15(17)21(18,20)14-6-4-3-5-7-14/h3-11,15,18-19H,1-2H3/t15?,16-,21+/m0/s1.
What are the key properties of (2S)-1-fluoro-2-(4-methylphenyl)-1-(phenylsulfonimidoyl)propan-2-ol?
(2S)-1-fluoro-2-(4-methylphenyl)-1-(phenylsulfonimidoyl)propan-2-ol has a molecular weight of 307.39 g/mol, XLogP of 3.60, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-fluoro-2-(4-methylphenyl)-1-(phenylsulfonimidoyl)propan-2-ol is sourced from PubChem (CID 135060998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).