(3S,4R)-4-[(4-fluorophenyl)methylsulfonylamino]oxolane-3-carboxylic acid

C12H14FNO5S — CID 167938884

IUPAC(3S,4R)-4-[(4-fluorophenyl)methylsulfonylamino]oxolane-3-carboxylic acid
SMILESO=C(O)[C@@H]1COC[C@@H]1NS(=O)(=O)Cc1ccc(F)cc1
InChIInChI=1S/C12H14FNO5S/c13-9-3-1-8(2-4-9)7-20(17,18)14-11-6-19-5-10(11)12(15)16/h1-4,10-11,14H,5-7H2,(H,15,16)/t10-,11+/m1/s1
InChIKeyBKROJDWSRANSGG-MNOVXSKESA-N
MW303.31 g/mol
LogP0.34
Rot. Bonds5

About (3S,4R)-4-[(4-fluorophenyl)methylsulfonylamino]oxolane-3-carboxylic acid

(3S,4R)-4-[(4-fluorophenyl)methylsulfonylamino]oxolane-3-carboxylic acid (PubChem CID 167938884) has the molecular formula C12H14FNO5S and a molecular weight of 303.31 g/mol. Its IUPAC name is (3S,4R)-4-[(4-fluorophenyl)methylsulfonylamino]oxolane-3-carboxylic acid.

Molecular Properties

Compound Name(3S,4R)-4-[(4-fluorophenyl)methylsulfonylamino]oxolane-3-carboxylic acid
PubChem CID167938884
Molecular FormulaC12H14FNO5S
Molecular Weight303.31 g/mol
Exact Mass303.06
IUPAC Name(3S,4R)-4-[(4-fluorophenyl)methylsulfonylamino]oxolane-3-carboxylic acid
SMILESO=C(O)[C@@H]1COC[C@@H]1NS(=O)(=O)Cc1ccc(F)cc1
InChIInChI=1S/C12H14FNO5S/c13-9-3-1-8(2-4-9)7-20(17,18)14-11-6-19-5-10(11)12(15)16/h1-4,10-11,14H,5-7H2,(H,15,16)/t10-,11+/m1/s1
InChIKeyBKROJDWSRANSGG-MNOVXSKESA-N
XLogP0.34
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.31
LogP ≤ 50.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3S,4R)-4-[(4-fluorophenyl)methylsulfonylamino]oxolane-3-carboxylic acid?
The IUPAC name of (3S,4R)-4-[(4-fluorophenyl)methylsulfonylamino]oxolane-3-carboxylic acid (CID 167938884) is (3S,4R)-4-[(4-fluorophenyl)methylsulfonylamino]oxolane-3-carboxylic acid.
What is the SMILES notation for (3S,4R)-4-[(4-fluorophenyl)methylsulfonylamino]oxolane-3-carboxylic acid?
The canonical SMILES for (3S,4R)-4-[(4-fluorophenyl)methylsulfonylamino]oxolane-3-carboxylic acid is O=C(O)[C@@H]1COC[C@@H]1NS(=O)(=O)Cc1ccc(F)cc1.
What is the InChIKey of (3S,4R)-4-[(4-fluorophenyl)methylsulfonylamino]oxolane-3-carboxylic acid?
The InChIKey is BKROJDWSRANSGG-MNOVXSKESA-N. The full InChI is InChI=1S/C12H14FNO5S/c13-9-3-1-8(2-4-9)7-20(17,18)14-11-6-19-5-10(11)12(15)16/h1-4,10-11,14H,5-7H2,(H,15,16)/t10-,11+/m1/s1.
What are the key properties of (3S,4R)-4-[(4-fluorophenyl)methylsulfonylamino]oxolane-3-carboxylic acid?
(3S,4R)-4-[(4-fluorophenyl)methylsulfonylamino]oxolane-3-carboxylic acid has a molecular weight of 303.31 g/mol, XLogP of 0.34, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-4-[(4-fluorophenyl)methylsulfonylamino]oxolane-3-carboxylic acid is sourced from PubChem (CID 167938884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).