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

C17H15FNO3S- — CID 122659358

IUPAC[4-[(4S,5R)-4-(fluoromethyl)-2-phenyl-4,5-dihydro-1,3-oxazol-5-yl]phenyl]methanesulfinate
SMILESO=S([O-])Cc1ccc([C@H]2OC(c3ccccc3)=N[C@@H]2CF)cc1
InChIInChI=1S/C17H16FNO3S/c18-10-15-16(13-8-6-12(7-9-13)11-23(20)21)22-17(19-15)14-4-2-1-3-5-14/h1-9,15-16H,10-11H2,(H,20,21)/p-1/t15-,16-/m1/s1
InChIKeyDMHJZIMWDGQKTM-HZPDHXFCSA-M
MW332.38 g/mol
LogP2.92
Rot. Bonds5

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

[4-[(4S,5R)-4-(fluoromethyl)-2-phenyl-4,5-dihydro-1,3-oxazol-5-yl]phenyl]methanesulfinate (PubChem CID 122659358) has the molecular formula C17H15FNO3S- and a molecular weight of 332.38 g/mol. Its IUPAC name is [4-[(4S,5R)-4-(fluoromethyl)-2-phenyl-4,5-dihydro-1,3-oxazol-5-yl]phenyl]methanesulfinate.

Molecular Properties

Compound Name[4-[(4S,5R)-4-(fluoromethyl)-2-phenyl-4,5-dihydro-1,3-oxazol-5-yl]phenyl]methanesulfinate
PubChem CID122659358
Molecular FormulaC17H15FNO3S-
Molecular Weight332.38 g/mol
Exact Mass332.08
IUPAC Name[4-[(4S,5R)-4-(fluoromethyl)-2-phenyl-4,5-dihydro-1,3-oxazol-5-yl]phenyl]methanesulfinate
SMILESO=S([O-])Cc1ccc([C@H]2OC(c3ccccc3)=N[C@@H]2CF)cc1
InChIInChI=1S/C17H16FNO3S/c18-10-15-16(13-8-6-12(7-9-13)11-23(20)21)22-17(19-15)14-4-2-1-3-5-14/h1-9,15-16H,10-11H2,(H,20,21)/p-1/t15-,16-/m1/s1
InChIKeyDMHJZIMWDGQKTM-HZPDHXFCSA-M
XLogP2.92
TPSA61.72 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.38
LogP ≤ 52.92
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-phenyl-4,5-dihydro-1,3-oxazol-5-yl]phenyl]methanesulfinate?
The IUPAC name of [4-[(4S,5R)-4-(fluoromethyl)-2-phenyl-4,5-dihydro-1,3-oxazol-5-yl]phenyl]methanesulfinate (CID 122659358) is [4-[(4S,5R)-4-(fluoromethyl)-2-phenyl-4,5-dihydro-1,3-oxazol-5-yl]phenyl]methanesulfinate.
What is the SMILES notation for [4-[(4S,5R)-4-(fluoromethyl)-2-phenyl-4,5-dihydro-1,3-oxazol-5-yl]phenyl]methanesulfinate?
The canonical SMILES for [4-[(4S,5R)-4-(fluoromethyl)-2-phenyl-4,5-dihydro-1,3-oxazol-5-yl]phenyl]methanesulfinate is O=S([O-])Cc1ccc([C@H]2OC(c3ccccc3)=N[C@@H]2CF)cc1.
What is the InChIKey of [4-[(4S,5R)-4-(fluoromethyl)-2-phenyl-4,5-dihydro-1,3-oxazol-5-yl]phenyl]methanesulfinate?
The InChIKey is DMHJZIMWDGQKTM-HZPDHXFCSA-M. The full InChI is InChI=1S/C17H16FNO3S/c18-10-15-16(13-8-6-12(7-9-13)11-23(20)21)22-17(19-15)14-4-2-1-3-5-14/h1-9,15-16H,10-11H2,(H,20,21)/p-1/t15-,16-/m1/s1.
What are the key properties of [4-[(4S,5R)-4-(fluoromethyl)-2-phenyl-4,5-dihydro-1,3-oxazol-5-yl]phenyl]methanesulfinate?
[4-[(4S,5R)-4-(fluoromethyl)-2-phenyl-4,5-dihydro-1,3-oxazol-5-yl]phenyl]methanesulfinate has a molecular weight of 332.38 g/mol, XLogP of 2.92, 5 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-phenyl-4,5-dihydro-1,3-oxazol-5-yl]phenyl]methanesulfinate is sourced from PubChem (CID 122659358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).