5-[(4-bromophenyl)sulfinylmethyl]-1,2-oxazole-3-carboxylic acid

C11H8BrNO4S — CID 61397806

IUPAC5-[(4-bromophenyl)sulfinylmethyl]-1,2-oxazole-3-carboxylic acid
SMILESO=C(O)c1cc(CS(=O)c2ccc(Br)cc2)on1
InChIInChI=1S/C11H8BrNO4S/c12-7-1-3-9(4-2-7)18(16)6-8-5-10(11(14)15)13-17-8/h1-5H,6H2,(H,14,15)
InChIKeyJJHRXLBXSCRCEJ-UHFFFAOYSA-N
MW330.16 g/mol
LogP2.44
Rot. Bonds4

About 5-[(4-bromophenyl)sulfinylmethyl]-1,2-oxazole-3-carboxylic acid

5-[(4-bromophenyl)sulfinylmethyl]-1,2-oxazole-3-carboxylic acid (PubChem CID 61397806) has the molecular formula C11H8BrNO4S and a molecular weight of 330.16 g/mol. Its IUPAC name is 5-[(4-bromophenyl)sulfinylmethyl]-1,2-oxazole-3-carboxylic acid.

Molecular Properties

Compound Name5-[(4-bromophenyl)sulfinylmethyl]-1,2-oxazole-3-carboxylic acid
PubChem CID61397806
Molecular FormulaC11H8BrNO4S
Molecular Weight330.16 g/mol
Exact Mass328.94
IUPAC Name5-[(4-bromophenyl)sulfinylmethyl]-1,2-oxazole-3-carboxylic acid
SMILESO=C(O)c1cc(CS(=O)c2ccc(Br)cc2)on1
InChIInChI=1S/C11H8BrNO4S/c12-7-1-3-9(4-2-7)18(16)6-8-5-10(11(14)15)13-17-8/h1-5H,6H2,(H,14,15)
InChIKeyJJHRXLBXSCRCEJ-UHFFFAOYSA-N
XLogP2.44
TPSA80.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.16
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-[(4-bromophenyl)sulfinylmethyl]-1,2-oxazole-3-carboxylic acid?
The IUPAC name of 5-[(4-bromophenyl)sulfinylmethyl]-1,2-oxazole-3-carboxylic acid (CID 61397806) is 5-[(4-bromophenyl)sulfinylmethyl]-1,2-oxazole-3-carboxylic acid.
What is the SMILES notation for 5-[(4-bromophenyl)sulfinylmethyl]-1,2-oxazole-3-carboxylic acid?
The canonical SMILES for 5-[(4-bromophenyl)sulfinylmethyl]-1,2-oxazole-3-carboxylic acid is O=C(O)c1cc(CS(=O)c2ccc(Br)cc2)on1.
What is the InChIKey of 5-[(4-bromophenyl)sulfinylmethyl]-1,2-oxazole-3-carboxylic acid?
The InChIKey is JJHRXLBXSCRCEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8BrNO4S/c12-7-1-3-9(4-2-7)18(16)6-8-5-10(11(14)15)13-17-8/h1-5H,6H2,(H,14,15).
What are the key properties of 5-[(4-bromophenyl)sulfinylmethyl]-1,2-oxazole-3-carboxylic acid?
5-[(4-bromophenyl)sulfinylmethyl]-1,2-oxazole-3-carboxylic acid has a molecular weight of 330.16 g/mol, XLogP of 2.44, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-bromophenyl)sulfinylmethyl]-1,2-oxazole-3-carboxylic acid is sourced from PubChem (CID 61397806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).