4-amino-3-(3-fluorophenyl)-1-methylsulfonylbutan-2-ol

C11H16FNO3S — CID 65189981

IUPAC4-amino-3-(3-fluorophenyl)-1-methylsulfonylbutan-2-ol
SMILESCS(=O)(=O)CC(O)C(CN)c1cccc(F)c1
InChIInChI=1S/C11H16FNO3S/c1-17(15,16)7-11(14)10(6-13)8-3-2-4-9(12)5-8/h2-5,10-11,14H,6-7,13H2,1H3
InChIKeyDSOYEGDJRLITNN-UHFFFAOYSA-N
MW261.32 g/mol
LogP0.27
Rot. Bonds5

About 4-amino-3-(3-fluorophenyl)-1-methylsulfonylbutan-2-ol

4-amino-3-(3-fluorophenyl)-1-methylsulfonylbutan-2-ol (PubChem CID 65189981) has the molecular formula C11H16FNO3S and a molecular weight of 261.32 g/mol. Its IUPAC name is 4-amino-3-(3-fluorophenyl)-1-methylsulfonylbutan-2-ol.

Molecular Properties

Compound Name4-amino-3-(3-fluorophenyl)-1-methylsulfonylbutan-2-ol
PubChem CID65189981
Molecular FormulaC11H16FNO3S
Molecular Weight261.32 g/mol
Exact Mass261.08
IUPAC Name4-amino-3-(3-fluorophenyl)-1-methylsulfonylbutan-2-ol
SMILESCS(=O)(=O)CC(O)C(CN)c1cccc(F)c1
InChIInChI=1S/C11H16FNO3S/c1-17(15,16)7-11(14)10(6-13)8-3-2-4-9(12)5-8/h2-5,10-11,14H,6-7,13H2,1H3
InChIKeyDSOYEGDJRLITNN-UHFFFAOYSA-N
XLogP0.27
TPSA80.39 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.32
LogP ≤ 50.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-amino-3-(3-fluorophenyl)-1-methylsulfonylbutan-2-ol?
The IUPAC name of 4-amino-3-(3-fluorophenyl)-1-methylsulfonylbutan-2-ol (CID 65189981) is 4-amino-3-(3-fluorophenyl)-1-methylsulfonylbutan-2-ol.
What is the SMILES notation for 4-amino-3-(3-fluorophenyl)-1-methylsulfonylbutan-2-ol?
The canonical SMILES for 4-amino-3-(3-fluorophenyl)-1-methylsulfonylbutan-2-ol is CS(=O)(=O)CC(O)C(CN)c1cccc(F)c1.
What is the InChIKey of 4-amino-3-(3-fluorophenyl)-1-methylsulfonylbutan-2-ol?
The InChIKey is DSOYEGDJRLITNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16FNO3S/c1-17(15,16)7-11(14)10(6-13)8-3-2-4-9(12)5-8/h2-5,10-11,14H,6-7,13H2,1H3.
What are the key properties of 4-amino-3-(3-fluorophenyl)-1-methylsulfonylbutan-2-ol?
4-amino-3-(3-fluorophenyl)-1-methylsulfonylbutan-2-ol has a molecular weight of 261.32 g/mol, XLogP of 0.27, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-3-(3-fluorophenyl)-1-methylsulfonylbutan-2-ol is sourced from PubChem (CID 65189981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).