[3-(4-bromo-3-fluorophenyl)-2,5-dihydro-1,2-oxazol-5-yl]methanesulfonic acid

C10H9BrFNO4S — CID 91190401

IUPAC[3-(4-bromo-3-fluorophenyl)-2,5-dihydro-1,2-oxazol-5-yl]methanesulfonic acid
SMILESO=S(=O)(O)CC1C=C(c2ccc(Br)c(F)c2)NO1
InChIInChI=1S/C10H9BrFNO4S/c11-8-2-1-6(3-9(8)12)10-4-7(17-13-10)5-18(14,15)16/h1-4,7,13H,5H2,(H,14,15,16)
InChIKeyKBECRKVAFYICPN-UHFFFAOYSA-N
MW338.15 g/mol
LogP1.72
Rot. Bonds3

About [3-(4-bromo-3-fluorophenyl)-2,5-dihydro-1,2-oxazol-5-yl]methanesulfonic acid

[3-(4-bromo-3-fluorophenyl)-2,5-dihydro-1,2-oxazol-5-yl]methanesulfonic acid (PubChem CID 91190401) has the molecular formula C10H9BrFNO4S and a molecular weight of 338.15 g/mol. Its IUPAC name is [3-(4-bromo-3-fluorophenyl)-2,5-dihydro-1,2-oxazol-5-yl]methanesulfonic acid.

Molecular Properties

Compound Name[3-(4-bromo-3-fluorophenyl)-2,5-dihydro-1,2-oxazol-5-yl]methanesulfonic acid
PubChem CID91190401
Molecular FormulaC10H9BrFNO4S
Molecular Weight338.15 g/mol
Exact Mass336.94
IUPAC Name[3-(4-bromo-3-fluorophenyl)-2,5-dihydro-1,2-oxazol-5-yl]methanesulfonic acid
SMILESO=S(=O)(O)CC1C=C(c2ccc(Br)c(F)c2)NO1
InChIInChI=1S/C10H9BrFNO4S/c11-8-2-1-6(3-9(8)12)10-4-7(17-13-10)5-18(14,15)16/h1-4,7,13H,5H2,(H,14,15,16)
InChIKeyKBECRKVAFYICPN-UHFFFAOYSA-N
XLogP1.72
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.15
LogP ≤ 51.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

[3-(4-Bromo-3-fluorophenyl)-2,5-dihydro-1,2-oxazol-5-yl] methanesulfonate
CID 90954347
[3-(4-Bromophenyl)-2,5-dihydro-1,2-oxazol-5-yl]methyl methanesulfonate
CID 57159829

Frequently Asked Questions

What is the IUPAC name of [3-(4-bromo-3-fluorophenyl)-2,5-dihydro-1,2-oxazol-5-yl]methanesulfonic acid?
The IUPAC name of [3-(4-bromo-3-fluorophenyl)-2,5-dihydro-1,2-oxazol-5-yl]methanesulfonic acid (CID 91190401) is [3-(4-bromo-3-fluorophenyl)-2,5-dihydro-1,2-oxazol-5-yl]methanesulfonic acid.
What is the SMILES notation for [3-(4-bromo-3-fluorophenyl)-2,5-dihydro-1,2-oxazol-5-yl]methanesulfonic acid?
The canonical SMILES for [3-(4-bromo-3-fluorophenyl)-2,5-dihydro-1,2-oxazol-5-yl]methanesulfonic acid is O=S(=O)(O)CC1C=C(c2ccc(Br)c(F)c2)NO1.
What is the InChIKey of [3-(4-bromo-3-fluorophenyl)-2,5-dihydro-1,2-oxazol-5-yl]methanesulfonic acid?
The InChIKey is KBECRKVAFYICPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9BrFNO4S/c11-8-2-1-6(3-9(8)12)10-4-7(17-13-10)5-18(14,15)16/h1-4,7,13H,5H2,(H,14,15,16).
What are the key properties of [3-(4-bromo-3-fluorophenyl)-2,5-dihydro-1,2-oxazol-5-yl]methanesulfonic acid?
[3-(4-bromo-3-fluorophenyl)-2,5-dihydro-1,2-oxazol-5-yl]methanesulfonic acid has a molecular weight of 338.15 g/mol, XLogP of 1.72, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(4-bromo-3-fluorophenyl)-2,5-dihydro-1,2-oxazol-5-yl]methanesulfonic acid is sourced from PubChem (CID 91190401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).