4-[(4S,5R)-4-(fluoromethyl)-2-methyl-4,5-dihydro-1,3-oxazol-5-yl]benzenesulfinate

C11H11FNO3S- — CID 70916923

IUPAC4-[(4S,5R)-4-(fluoromethyl)-2-methyl-4,5-dihydro-1,3-oxazol-5-yl]benzenesulfinate
SMILESCC1=N[C@H](CF)[C@@H](c2ccc(S(=O)[O-])cc2)O1
InChIInChI=1S/C11H12FNO3S/c1-7-13-10(6-12)11(16-7)8-2-4-9(5-3-8)17(14)15/h2-5,10-11H,6H2,1H3,(H,14,15)/p-1/t10-,11-/m1/s1
InChIKeyZEPMFTKPLJDQTL-GHMZBOCLSA-M
MW256.28 g/mol
LogP1.75
Rot. Bonds3

About 4-[(4S,5R)-4-(fluoromethyl)-2-methyl-4,5-dihydro-1,3-oxazol-5-yl]benzenesulfinate

4-[(4S,5R)-4-(fluoromethyl)-2-methyl-4,5-dihydro-1,3-oxazol-5-yl]benzenesulfinate (PubChem CID 70916923) has the molecular formula C11H11FNO3S- and a molecular weight of 256.28 g/mol. Its IUPAC name is 4-[(4S,5R)-4-(fluoromethyl)-2-methyl-4,5-dihydro-1,3-oxazol-5-yl]benzenesulfinate.

Molecular Properties

Compound Name4-[(4S,5R)-4-(fluoromethyl)-2-methyl-4,5-dihydro-1,3-oxazol-5-yl]benzenesulfinate
PubChem CID70916923
Molecular FormulaC11H11FNO3S-
Molecular Weight256.28 g/mol
Exact Mass256.04
IUPAC Name4-[(4S,5R)-4-(fluoromethyl)-2-methyl-4,5-dihydro-1,3-oxazol-5-yl]benzenesulfinate
SMILESCC1=N[C@H](CF)[C@@H](c2ccc(S(=O)[O-])cc2)O1
InChIInChI=1S/C11H12FNO3S/c1-7-13-10(6-12)11(16-7)8-2-4-9(5-3-8)17(14)15/h2-5,10-11H,6H2,1H3,(H,14,15)/p-1/t10-,11-/m1/s1
InChIKeyZEPMFTKPLJDQTL-GHMZBOCLSA-M
XLogP1.75
TPSA61.72 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.28
LogP ≤ 51.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulfinic_acid', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(4S,5R)-4-(fluoromethyl)-2-methyl-4,5-dihydro-1,3-oxazol-5-yl]benzenesulfinate?
The IUPAC name of 4-[(4S,5R)-4-(fluoromethyl)-2-methyl-4,5-dihydro-1,3-oxazol-5-yl]benzenesulfinate (CID 70916923) is 4-[(4S,5R)-4-(fluoromethyl)-2-methyl-4,5-dihydro-1,3-oxazol-5-yl]benzenesulfinate.
What is the SMILES notation for 4-[(4S,5R)-4-(fluoromethyl)-2-methyl-4,5-dihydro-1,3-oxazol-5-yl]benzenesulfinate?
The canonical SMILES for 4-[(4S,5R)-4-(fluoromethyl)-2-methyl-4,5-dihydro-1,3-oxazol-5-yl]benzenesulfinate is CC1=N[C@H](CF)[C@@H](c2ccc(S(=O)[O-])cc2)O1.
What is the InChIKey of 4-[(4S,5R)-4-(fluoromethyl)-2-methyl-4,5-dihydro-1,3-oxazol-5-yl]benzenesulfinate?
The InChIKey is ZEPMFTKPLJDQTL-GHMZBOCLSA-M. The full InChI is InChI=1S/C11H12FNO3S/c1-7-13-10(6-12)11(16-7)8-2-4-9(5-3-8)17(14)15/h2-5,10-11H,6H2,1H3,(H,14,15)/p-1/t10-,11-/m1/s1.
What are the key properties of 4-[(4S,5R)-4-(fluoromethyl)-2-methyl-4,5-dihydro-1,3-oxazol-5-yl]benzenesulfinate?
4-[(4S,5R)-4-(fluoromethyl)-2-methyl-4,5-dihydro-1,3-oxazol-5-yl]benzenesulfinate has a molecular weight of 256.28 g/mol, XLogP of 1.75, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4S,5R)-4-(fluoromethyl)-2-methyl-4,5-dihydro-1,3-oxazol-5-yl]benzenesulfinate is sourced from PubChem (CID 70916923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).