3-(4-propan-2-ylphenyl)-1,2-oxazole-5-sulfonyl fluoride

C12H12FNO3S — CID 165459883

IUPAC3-(4-propan-2-ylphenyl)-1,2-oxazole-5-sulfonyl fluoride
SMILESCC(C)c1ccc(-c2cc(S(=O)(=O)F)on2)cc1
InChIInChI=1S/C12H12FNO3S/c1-8(2)9-3-5-10(6-4-9)11-7-12(17-14-11)18(13,15)16/h3-8H,1-2H3
InChIKeyPVAGOIJRRKQZPW-UHFFFAOYSA-N
MW269.30 g/mol
LogP3.12
Rot. Bonds3

About 3-(4-propan-2-ylphenyl)-1,2-oxazole-5-sulfonyl fluoride

3-(4-propan-2-ylphenyl)-1,2-oxazole-5-sulfonyl fluoride (PubChem CID 165459883) has the molecular formula C12H12FNO3S and a molecular weight of 269.30 g/mol. Its IUPAC name is 3-(4-propan-2-ylphenyl)-1,2-oxazole-5-sulfonyl fluoride.

Molecular Properties

Compound Name3-(4-propan-2-ylphenyl)-1,2-oxazole-5-sulfonyl fluoride
PubChem CID165459883
Molecular FormulaC12H12FNO3S
Molecular Weight269.30 g/mol
Exact Mass269.05
IUPAC Name3-(4-propan-2-ylphenyl)-1,2-oxazole-5-sulfonyl fluoride
SMILESCC(C)c1ccc(-c2cc(S(=O)(=O)F)on2)cc1
InChIInChI=1S/C12H12FNO3S/c1-8(2)9-3-5-10(6-4-9)11-7-12(17-14-11)18(13,15)16/h3-8H,1-2H3
InChIKeyPVAGOIJRRKQZPW-UHFFFAOYSA-N
XLogP3.12
TPSA60.17 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.30
LogP ≤ 53.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(4-propan-2-ylphenyl)-1,2-oxazole-5-sulfonyl fluoride?
The IUPAC name of 3-(4-propan-2-ylphenyl)-1,2-oxazole-5-sulfonyl fluoride (CID 165459883) is 3-(4-propan-2-ylphenyl)-1,2-oxazole-5-sulfonyl fluoride.
What is the SMILES notation for 3-(4-propan-2-ylphenyl)-1,2-oxazole-5-sulfonyl fluoride?
The canonical SMILES for 3-(4-propan-2-ylphenyl)-1,2-oxazole-5-sulfonyl fluoride is CC(C)c1ccc(-c2cc(S(=O)(=O)F)on2)cc1.
What is the InChIKey of 3-(4-propan-2-ylphenyl)-1,2-oxazole-5-sulfonyl fluoride?
The InChIKey is PVAGOIJRRKQZPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12FNO3S/c1-8(2)9-3-5-10(6-4-9)11-7-12(17-14-11)18(13,15)16/h3-8H,1-2H3.
What are the key properties of 3-(4-propan-2-ylphenyl)-1,2-oxazole-5-sulfonyl fluoride?
3-(4-propan-2-ylphenyl)-1,2-oxazole-5-sulfonyl fluoride has a molecular weight of 269.30 g/mol, XLogP of 3.12, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-propan-2-ylphenyl)-1,2-oxazole-5-sulfonyl fluoride is sourced from PubChem (CID 165459883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).