(2S)-1-fluoro-2-(3-methoxyphenyl)-1-(phenylsulfonimidoyl)propan-2-ol

C16H18FNO3S — CID 135061129

IUPAC(2S)-1-fluoro-2-(3-methoxyphenyl)-1-(phenylsulfonimidoyl)propan-2-ol
SMILES[H]N=[S@@](=O)(c1ccccc1)C(F)[C@@](C)(O)c1cccc(OC)c1
InChIInChI=1S/C16H18FNO3S/c1-16(19,12-7-6-8-13(11-12)21-2)15(17)22(18,20)14-9-4-3-5-10-14/h3-11,15,18-19H,1-2H3/t15?,16-,22+/m0/s1
InChIKeyVHVGKTXCHMWCOM-MWVIVRMESA-N
MW323.39 g/mol
LogP3.30
Rot. Bonds5

About (2S)-1-fluoro-2-(3-methoxyphenyl)-1-(phenylsulfonimidoyl)propan-2-ol

(2S)-1-fluoro-2-(3-methoxyphenyl)-1-(phenylsulfonimidoyl)propan-2-ol (PubChem CID 135061129) has the molecular formula C16H18FNO3S and a molecular weight of 323.39 g/mol. Its IUPAC name is (2S)-1-fluoro-2-(3-methoxyphenyl)-1-(phenylsulfonimidoyl)propan-2-ol.

Molecular Properties

Compound Name(2S)-1-fluoro-2-(3-methoxyphenyl)-1-(phenylsulfonimidoyl)propan-2-ol
PubChem CID135061129
Molecular FormulaC16H18FNO3S
Molecular Weight323.39 g/mol
Exact Mass323.10
IUPAC Name(2S)-1-fluoro-2-(3-methoxyphenyl)-1-(phenylsulfonimidoyl)propan-2-ol
SMILES[H]N=[S@@](=O)(c1ccccc1)C(F)[C@@](C)(O)c1cccc(OC)c1
InChIInChI=1S/C16H18FNO3S/c1-16(19,12-7-6-8-13(11-12)21-2)15(17)22(18,20)14-9-4-3-5-10-14/h3-11,15,18-19H,1-2H3/t15?,16-,22+/m0/s1
InChIKeyVHVGKTXCHMWCOM-MWVIVRMESA-N
XLogP3.30
TPSA70.38 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.39
LogP ≤ 53.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-fluoro-2-(3-methoxyphenyl)-1-(phenylsulfonimidoyl)propan-2-ol?
The IUPAC name of (2S)-1-fluoro-2-(3-methoxyphenyl)-1-(phenylsulfonimidoyl)propan-2-ol (CID 135061129) is (2S)-1-fluoro-2-(3-methoxyphenyl)-1-(phenylsulfonimidoyl)propan-2-ol.
What is the SMILES notation for (2S)-1-fluoro-2-(3-methoxyphenyl)-1-(phenylsulfonimidoyl)propan-2-ol?
The canonical SMILES for (2S)-1-fluoro-2-(3-methoxyphenyl)-1-(phenylsulfonimidoyl)propan-2-ol is [H]N=[S@@](=O)(c1ccccc1)C(F)[C@@](C)(O)c1cccc(OC)c1.
What is the InChIKey of (2S)-1-fluoro-2-(3-methoxyphenyl)-1-(phenylsulfonimidoyl)propan-2-ol?
The InChIKey is VHVGKTXCHMWCOM-MWVIVRMESA-N. The full InChI is InChI=1S/C16H18FNO3S/c1-16(19,12-7-6-8-13(11-12)21-2)15(17)22(18,20)14-9-4-3-5-10-14/h3-11,15,18-19H,1-2H3/t15?,16-,22+/m0/s1.
What are the key properties of (2S)-1-fluoro-2-(3-methoxyphenyl)-1-(phenylsulfonimidoyl)propan-2-ol?
(2S)-1-fluoro-2-(3-methoxyphenyl)-1-(phenylsulfonimidoyl)propan-2-ol has a molecular weight of 323.39 g/mol, XLogP of 3.30, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-fluoro-2-(3-methoxyphenyl)-1-(phenylsulfonimidoyl)propan-2-ol is sourced from PubChem (CID 135061129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).