2-phenyl-3-(1,1,1-trifluoropropan-2-yloxy)propane-1-sulfonyl chloride

C12H14ClF3O3S — CID 66274895

IUPAC2-phenyl-3-(1,1,1-trifluoropropan-2-yloxy)propane-1-sulfonyl chloride
SMILESCC(OCC(CS(=O)(=O)Cl)c1ccccc1)C(F)(F)F
InChIInChI=1S/C12H14ClF3O3S/c1-9(12(14,15)16)19-7-11(8-20(13,17)18)10-5-3-2-4-6-10/h2-6,9,11H,7-8H2,1H3
InChIKeyGMBHBKXUHCIMLR-UHFFFAOYSA-N
MW330.76 g/mol
LogP3.31
Rot. Bonds6

About 2-phenyl-3-(1,1,1-trifluoropropan-2-yloxy)propane-1-sulfonyl chloride

2-phenyl-3-(1,1,1-trifluoropropan-2-yloxy)propane-1-sulfonyl chloride (PubChem CID 66274895) has the molecular formula C12H14ClF3O3S and a molecular weight of 330.76 g/mol. Its IUPAC name is 2-phenyl-3-(1,1,1-trifluoropropan-2-yloxy)propane-1-sulfonyl chloride.

Molecular Properties

Compound Name2-phenyl-3-(1,1,1-trifluoropropan-2-yloxy)propane-1-sulfonyl chloride
PubChem CID66274895
Molecular FormulaC12H14ClF3O3S
Molecular Weight330.76 g/mol
Exact Mass330.03
IUPAC Name2-phenyl-3-(1,1,1-trifluoropropan-2-yloxy)propane-1-sulfonyl chloride
SMILESCC(OCC(CS(=O)(=O)Cl)c1ccccc1)C(F)(F)F
InChIInChI=1S/C12H14ClF3O3S/c1-9(12(14,15)16)19-7-11(8-20(13,17)18)10-5-3-2-4-6-10/h2-6,9,11H,7-8H2,1H3
InChIKeyGMBHBKXUHCIMLR-UHFFFAOYSA-N
XLogP3.31
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.76
LogP ≤ 53.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-phenyl-3-(1,1,1-trifluoropropan-2-yloxy)propane-1-sulfonyl chloride?
The IUPAC name of 2-phenyl-3-(1,1,1-trifluoropropan-2-yloxy)propane-1-sulfonyl chloride (CID 66274895) is 2-phenyl-3-(1,1,1-trifluoropropan-2-yloxy)propane-1-sulfonyl chloride.
What is the SMILES notation for 2-phenyl-3-(1,1,1-trifluoropropan-2-yloxy)propane-1-sulfonyl chloride?
The canonical SMILES for 2-phenyl-3-(1,1,1-trifluoropropan-2-yloxy)propane-1-sulfonyl chloride is CC(OCC(CS(=O)(=O)Cl)c1ccccc1)C(F)(F)F.
What is the InChIKey of 2-phenyl-3-(1,1,1-trifluoropropan-2-yloxy)propane-1-sulfonyl chloride?
The InChIKey is GMBHBKXUHCIMLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClF3O3S/c1-9(12(14,15)16)19-7-11(8-20(13,17)18)10-5-3-2-4-6-10/h2-6,9,11H,7-8H2,1H3.
What are the key properties of 2-phenyl-3-(1,1,1-trifluoropropan-2-yloxy)propane-1-sulfonyl chloride?
2-phenyl-3-(1,1,1-trifluoropropan-2-yloxy)propane-1-sulfonyl chloride has a molecular weight of 330.76 g/mol, XLogP of 3.31, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenyl-3-(1,1,1-trifluoropropan-2-yloxy)propane-1-sulfonyl chloride is sourced from PubChem (CID 66274895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).