1-[4-fluoro-2,6-di(propan-2-yl)phenyl]-3-[2-fluoro-5-(2-methyl-1,3-dioxolan-2-yl)phenyl]sulfonylpropan-2-one

C25H30F2O5S — CID 161189752

IUPAC1-[4-fluoro-2,6-di(propan-2-yl)phenyl]-3-[2-fluoro-5-(2-methyl-1,3-dioxolan-2-yl)phenyl]sulfonylpropan-2-one
SMILESCC(C)c1cc(F)cc(C(C)C)c1CC(=O)CS(=O)(=O)c1cc(C2(C)OCCO2)ccc1F
InChIInChI=1S/C25H30F2O5S/c1-15(2)20-11-18(26)12-21(16(3)4)22(20)13-19(28)14-33(29,30)24-10-17(6-7-23(24)27)25(5)31-8-9-32-25/h6-7,10-12,15-16H,8-9,13-14H2,1-5H3
InChIKeyUTOFECSQFUYQPR-UHFFFAOYSA-N
MW480.57 g/mol
LogP5.02
Rot. Bonds8

About 1-[4-fluoro-2,6-di(propan-2-yl)phenyl]-3-[2-fluoro-5-(2-methyl-1,3-dioxolan-2-yl)phenyl]sulfonylpropan-2-one

1-[4-fluoro-2,6-di(propan-2-yl)phenyl]-3-[2-fluoro-5-(2-methyl-1,3-dioxolan-2-yl)phenyl]sulfonylpropan-2-one (PubChem CID 161189752) has the molecular formula C25H30F2O5S and a molecular weight of 480.57 g/mol. Its IUPAC name is 1-[4-fluoro-2,6-di(propan-2-yl)phenyl]-3-[2-fluoro-5-(2-methyl-1,3-dioxolan-2-yl)phenyl]sulfonylpropan-2-one.

Molecular Properties

Compound Name1-[4-fluoro-2,6-di(propan-2-yl)phenyl]-3-[2-fluoro-5-(2-methyl-1,3-dioxolan-2-yl)phenyl]sulfonylpropan-2-one
PubChem CID161189752
Molecular FormulaC25H30F2O5S
Molecular Weight480.57 g/mol
Exact Mass480.18
IUPAC Name1-[4-fluoro-2,6-di(propan-2-yl)phenyl]-3-[2-fluoro-5-(2-methyl-1,3-dioxolan-2-yl)phenyl]sulfonylpropan-2-one
SMILESCC(C)c1cc(F)cc(C(C)C)c1CC(=O)CS(=O)(=O)c1cc(C2(C)OCCO2)ccc1F
InChIInChI=1S/C25H30F2O5S/c1-15(2)20-11-18(26)12-21(16(3)4)22(20)13-19(28)14-33(29,30)24-10-17(6-7-23(24)27)25(5)31-8-9-32-25/h6-7,10-12,15-16H,8-9,13-14H2,1-5H3
InChIKeyUTOFECSQFUYQPR-UHFFFAOYSA-N
XLogP5.02
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.57
LogP ≤ 55.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[4-fluoro-2,6-di(propan-2-yl)phenyl]-3-[2-fluoro-5-(2-methyl-1,3-dioxolan-2-yl)phenyl]sulfonylpropan-2-one?
The IUPAC name of 1-[4-fluoro-2,6-di(propan-2-yl)phenyl]-3-[2-fluoro-5-(2-methyl-1,3-dioxolan-2-yl)phenyl]sulfonylpropan-2-one (CID 161189752) is 1-[4-fluoro-2,6-di(propan-2-yl)phenyl]-3-[2-fluoro-5-(2-methyl-1,3-dioxolan-2-yl)phenyl]sulfonylpropan-2-one.
What is the SMILES notation for 1-[4-fluoro-2,6-di(propan-2-yl)phenyl]-3-[2-fluoro-5-(2-methyl-1,3-dioxolan-2-yl)phenyl]sulfonylpropan-2-one?
The canonical SMILES for 1-[4-fluoro-2,6-di(propan-2-yl)phenyl]-3-[2-fluoro-5-(2-methyl-1,3-dioxolan-2-yl)phenyl]sulfonylpropan-2-one is CC(C)c1cc(F)cc(C(C)C)c1CC(=O)CS(=O)(=O)c1cc(C2(C)OCCO2)ccc1F.
What is the InChIKey of 1-[4-fluoro-2,6-di(propan-2-yl)phenyl]-3-[2-fluoro-5-(2-methyl-1,3-dioxolan-2-yl)phenyl]sulfonylpropan-2-one?
The InChIKey is UTOFECSQFUYQPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30F2O5S/c1-15(2)20-11-18(26)12-21(16(3)4)22(20)13-19(28)14-33(29,30)24-10-17(6-7-23(24)27)25(5)31-8-9-32-25/h6-7,10-12,15-16H,8-9,13-14H2,1-5H3.
What are the key properties of 1-[4-fluoro-2,6-di(propan-2-yl)phenyl]-3-[2-fluoro-5-(2-methyl-1,3-dioxolan-2-yl)phenyl]sulfonylpropan-2-one?
1-[4-fluoro-2,6-di(propan-2-yl)phenyl]-3-[2-fluoro-5-(2-methyl-1,3-dioxolan-2-yl)phenyl]sulfonylpropan-2-one has a molecular weight of 480.57 g/mol, XLogP of 5.02, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-fluoro-2,6-di(propan-2-yl)phenyl]-3-[2-fluoro-5-(2-methyl-1,3-dioxolan-2-yl)phenyl]sulfonylpropan-2-one is sourced from PubChem (CID 161189752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).