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

C12H14FNO3S — CID 158385322

IUPAC[4-[(4S,5R)-4-(fluoromethyl)-2-methyl-4,5-dihydro-1,3-oxazol-5-yl]phenyl]methanesulfinic acid
SMILESCC1=N[C@H](CF)[C@@H](c2ccc(CS(=O)O)cc2)O1
InChIInChI=1S/C12H14FNO3S/c1-8-14-11(6-13)12(17-8)10-4-2-9(3-5-10)7-18(15)16/h2-5,11-12H,6-7H2,1H3,(H,15,16)/t11-,12-/m1/s1
InChIKeyFBZFGQOKYFTEEB-VXGBXAGGSA-N
MW271.31 g/mol
LogP2.24
Rot. Bonds4

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

[4-[(4S,5R)-4-(fluoromethyl)-2-methyl-4,5-dihydro-1,3-oxazol-5-yl]phenyl]methanesulfinic acid (PubChem CID 158385322) has the molecular formula C12H14FNO3S and a molecular weight of 271.31 g/mol. Its IUPAC name is [4-[(4S,5R)-4-(fluoromethyl)-2-methyl-4,5-dihydro-1,3-oxazol-5-yl]phenyl]methanesulfinic acid.

Molecular Properties

Compound Name[4-[(4S,5R)-4-(fluoromethyl)-2-methyl-4,5-dihydro-1,3-oxazol-5-yl]phenyl]methanesulfinic acid
PubChem CID158385322
Molecular FormulaC12H14FNO3S
Molecular Weight271.31 g/mol
Exact Mass271.07
IUPAC Name[4-[(4S,5R)-4-(fluoromethyl)-2-methyl-4,5-dihydro-1,3-oxazol-5-yl]phenyl]methanesulfinic acid
SMILESCC1=N[C@H](CF)[C@@H](c2ccc(CS(=O)O)cc2)O1
InChIInChI=1S/C12H14FNO3S/c1-8-14-11(6-13)12(17-8)10-4-2-9(3-5-10)7-18(15)16/h2-5,11-12H,6-7H2,1H3,(H,15,16)/t11-,12-/m1/s1
InChIKeyFBZFGQOKYFTEEB-VXGBXAGGSA-N
XLogP2.24
TPSA58.89 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.31
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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]phenyl]methanesulfinic acid?
The IUPAC name of [4-[(4S,5R)-4-(fluoromethyl)-2-methyl-4,5-dihydro-1,3-oxazol-5-yl]phenyl]methanesulfinic acid (CID 158385322) is [4-[(4S,5R)-4-(fluoromethyl)-2-methyl-4,5-dihydro-1,3-oxazol-5-yl]phenyl]methanesulfinic acid.
What is the SMILES notation for [4-[(4S,5R)-4-(fluoromethyl)-2-methyl-4,5-dihydro-1,3-oxazol-5-yl]phenyl]methanesulfinic acid?
The canonical SMILES for [4-[(4S,5R)-4-(fluoromethyl)-2-methyl-4,5-dihydro-1,3-oxazol-5-yl]phenyl]methanesulfinic acid is CC1=N[C@H](CF)[C@@H](c2ccc(CS(=O)O)cc2)O1.
What is the InChIKey of [4-[(4S,5R)-4-(fluoromethyl)-2-methyl-4,5-dihydro-1,3-oxazol-5-yl]phenyl]methanesulfinic acid?
The InChIKey is FBZFGQOKYFTEEB-VXGBXAGGSA-N. The full InChI is InChI=1S/C12H14FNO3S/c1-8-14-11(6-13)12(17-8)10-4-2-9(3-5-10)7-18(15)16/h2-5,11-12H,6-7H2,1H3,(H,15,16)/t11-,12-/m1/s1.
What are the key properties of [4-[(4S,5R)-4-(fluoromethyl)-2-methyl-4,5-dihydro-1,3-oxazol-5-yl]phenyl]methanesulfinic acid?
[4-[(4S,5R)-4-(fluoromethyl)-2-methyl-4,5-dihydro-1,3-oxazol-5-yl]phenyl]methanesulfinic acid has a molecular weight of 271.31 g/mol, XLogP of 2.24, 4 rotatable bonds, 1 hydrogen bond donors, and 3 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]phenyl]methanesulfinic acid is sourced from PubChem (CID 158385322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).