2-[3-(benzenesulfonyl)-1,1,1-trifluoropropan-2-yl]-2-methyloxirane

C12H13F3O3S — CID 14772859

IUPAC2-[3-(benzenesulfonyl)-1,1,1-trifluoropropan-2-yl]-2-methyloxirane
SMILESCC1(C(CS(=O)(=O)c2ccccc2)C(F)(F)F)CO1
InChIInChI=1S/C12H13F3O3S/c1-11(8-18-11)10(12(13,14)15)7-19(16,17)9-5-3-2-4-6-9/h2-6,10H,7-8H2,1H3
InChIKeyZPBYXKGPRMUDKY-UHFFFAOYSA-N
MW294.29 g/mol
LogP2.43
Rot. Bonds4

About 2-[3-(benzenesulfonyl)-1,1,1-trifluoropropan-2-yl]-2-methyloxirane

2-[3-(benzenesulfonyl)-1,1,1-trifluoropropan-2-yl]-2-methyloxirane (PubChem CID 14772859) has the molecular formula C12H13F3O3S and a molecular weight of 294.29 g/mol. Its IUPAC name is 2-[3-(benzenesulfonyl)-1,1,1-trifluoropropan-2-yl]-2-methyloxirane.

Molecular Properties

Compound Name2-[3-(benzenesulfonyl)-1,1,1-trifluoropropan-2-yl]-2-methyloxirane
PubChem CID14772859
Molecular FormulaC12H13F3O3S
Molecular Weight294.29 g/mol
Exact Mass294.05
IUPAC Name2-[3-(benzenesulfonyl)-1,1,1-trifluoropropan-2-yl]-2-methyloxirane
SMILESCC1(C(CS(=O)(=O)c2ccccc2)C(F)(F)F)CO1
InChIInChI=1S/C12H13F3O3S/c1-11(8-18-11)10(12(13,14)15)7-19(16,17)9-5-3-2-4-6-9/h2-6,10H,7-8H2,1H3
InChIKeyZPBYXKGPRMUDKY-UHFFFAOYSA-N
XLogP2.43
TPSA46.67 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.29
LogP ≤ 52.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(benzenesulfonyl)-1,1,1-trifluoropropan-2-yl]-2-methyloxirane?
The IUPAC name of 2-[3-(benzenesulfonyl)-1,1,1-trifluoropropan-2-yl]-2-methyloxirane (CID 14772859) is 2-[3-(benzenesulfonyl)-1,1,1-trifluoropropan-2-yl]-2-methyloxirane.
What is the SMILES notation for 2-[3-(benzenesulfonyl)-1,1,1-trifluoropropan-2-yl]-2-methyloxirane?
The canonical SMILES for 2-[3-(benzenesulfonyl)-1,1,1-trifluoropropan-2-yl]-2-methyloxirane is CC1(C(CS(=O)(=O)c2ccccc2)C(F)(F)F)CO1.
What is the InChIKey of 2-[3-(benzenesulfonyl)-1,1,1-trifluoropropan-2-yl]-2-methyloxirane?
The InChIKey is ZPBYXKGPRMUDKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F3O3S/c1-11(8-18-11)10(12(13,14)15)7-19(16,17)9-5-3-2-4-6-9/h2-6,10H,7-8H2,1H3.
What are the key properties of 2-[3-(benzenesulfonyl)-1,1,1-trifluoropropan-2-yl]-2-methyloxirane?
2-[3-(benzenesulfonyl)-1,1,1-trifluoropropan-2-yl]-2-methyloxirane has a molecular weight of 294.29 g/mol, XLogP of 2.43, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(benzenesulfonyl)-1,1,1-trifluoropropan-2-yl]-2-methyloxirane is sourced from PubChem (CID 14772859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).