2-(3-fluoro-4-methylsulfonylphenyl)-4-methyl-4-(3-propan-2-ylphenyl)sulfonyloxane

C22H27FO5S2 — CID 118432373

IUPAC2-(3-fluoro-4-methylsulfonylphenyl)-4-methyl-4-(3-propan-2-ylphenyl)sulfonyloxane
SMILESCC(C)c1cccc(S(=O)(=O)C2(C)CCOC(c3ccc(S(C)(=O)=O)c(F)c3)C2)c1
InChIInChI=1S/C22H27FO5S2/c1-15(2)16-6-5-7-18(12-16)30(26,27)22(3)10-11-28-20(14-22)17-8-9-21(19(23)13-17)29(4,24)25/h5-9,12-13,15,20H,10-11,14H2,1-4H3
InChIKeyHCTSEFSLQMZQCH-UHFFFAOYSA-N
MW454.59 g/mol
LogP4.44
Rot. Bonds5

About 2-(3-fluoro-4-methylsulfonylphenyl)-4-methyl-4-(3-propan-2-ylphenyl)sulfonyloxane

2-(3-fluoro-4-methylsulfonylphenyl)-4-methyl-4-(3-propan-2-ylphenyl)sulfonyloxane (PubChem CID 118432373) has the molecular formula C22H27FO5S2 and a molecular weight of 454.59 g/mol. Its IUPAC name is 2-(3-fluoro-4-methylsulfonylphenyl)-4-methyl-4-(3-propan-2-ylphenyl)sulfonyloxane.

Molecular Properties

Compound Name2-(3-fluoro-4-methylsulfonylphenyl)-4-methyl-4-(3-propan-2-ylphenyl)sulfonyloxane
PubChem CID118432373
Molecular FormulaC22H27FO5S2
Molecular Weight454.59 g/mol
Exact Mass454.13
IUPAC Name2-(3-fluoro-4-methylsulfonylphenyl)-4-methyl-4-(3-propan-2-ylphenyl)sulfonyloxane
SMILESCC(C)c1cccc(S(=O)(=O)C2(C)CCOC(c3ccc(S(C)(=O)=O)c(F)c3)C2)c1
InChIInChI=1S/C22H27FO5S2/c1-15(2)16-6-5-7-18(12-16)30(26,27)22(3)10-11-28-20(14-22)17-8-9-21(19(23)13-17)29(4,24)25/h5-9,12-13,15,20H,10-11,14H2,1-4H3
InChIKeyHCTSEFSLQMZQCH-UHFFFAOYSA-N
XLogP4.44
TPSA77.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.59
LogP ≤ 54.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(3-fluoro-4-methylsulfonylphenyl)-4-methyl-4-(3-propan-2-ylphenyl)sulfonyloxane?
The IUPAC name of 2-(3-fluoro-4-methylsulfonylphenyl)-4-methyl-4-(3-propan-2-ylphenyl)sulfonyloxane (CID 118432373) is 2-(3-fluoro-4-methylsulfonylphenyl)-4-methyl-4-(3-propan-2-ylphenyl)sulfonyloxane.
What is the SMILES notation for 2-(3-fluoro-4-methylsulfonylphenyl)-4-methyl-4-(3-propan-2-ylphenyl)sulfonyloxane?
The canonical SMILES for 2-(3-fluoro-4-methylsulfonylphenyl)-4-methyl-4-(3-propan-2-ylphenyl)sulfonyloxane is CC(C)c1cccc(S(=O)(=O)C2(C)CCOC(c3ccc(S(C)(=O)=O)c(F)c3)C2)c1.
What is the InChIKey of 2-(3-fluoro-4-methylsulfonylphenyl)-4-methyl-4-(3-propan-2-ylphenyl)sulfonyloxane?
The InChIKey is HCTSEFSLQMZQCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27FO5S2/c1-15(2)16-6-5-7-18(12-16)30(26,27)22(3)10-11-28-20(14-22)17-8-9-21(19(23)13-17)29(4,24)25/h5-9,12-13,15,20H,10-11,14H2,1-4H3.
What are the key properties of 2-(3-fluoro-4-methylsulfonylphenyl)-4-methyl-4-(3-propan-2-ylphenyl)sulfonyloxane?
2-(3-fluoro-4-methylsulfonylphenyl)-4-methyl-4-(3-propan-2-ylphenyl)sulfonyloxane has a molecular weight of 454.59 g/mol, XLogP of 4.44, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-fluoro-4-methylsulfonylphenyl)-4-methyl-4-(3-propan-2-ylphenyl)sulfonyloxane is sourced from PubChem (CID 118432373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).