2-[(5-fluoro-2-methylsulfonylphenyl)methyl]-4-[3-(trifluoromethyl)phenyl]sulfonyloxane

C20H20F4O5S2 — CID 118456610

IUPAC2-[(5-fluoro-2-methylsulfonylphenyl)methyl]-4-[3-(trifluoromethyl)phenyl]sulfonyloxane
SMILESCS(=O)(=O)c1ccc(F)cc1CC1CC(S(=O)(=O)c2cccc(C(F)(F)F)c2)CCO1
InChIInChI=1S/C20H20F4O5S2/c1-30(25,26)19-6-5-15(21)9-13(19)10-16-12-18(7-8-29-16)31(27,28)17-4-2-3-14(11-17)20(22,23)24/h2-6,9,11,16,18H,7-8,10,12H2,1H3
InChIKeyNBHNCNSWJHJHTD-UHFFFAOYSA-N
MW480.50 g/mol
LogP3.81
Rot. Bonds5

About 2-[(5-fluoro-2-methylsulfonylphenyl)methyl]-4-[3-(trifluoromethyl)phenyl]sulfonyloxane

2-[(5-fluoro-2-methylsulfonylphenyl)methyl]-4-[3-(trifluoromethyl)phenyl]sulfonyloxane (PubChem CID 118456610) has the molecular formula C20H20F4O5S2 and a molecular weight of 480.50 g/mol. Its IUPAC name is 2-[(5-fluoro-2-methylsulfonylphenyl)methyl]-4-[3-(trifluoromethyl)phenyl]sulfonyloxane.

Molecular Properties

Compound Name2-[(5-fluoro-2-methylsulfonylphenyl)methyl]-4-[3-(trifluoromethyl)phenyl]sulfonyloxane
PubChem CID118456610
Molecular FormulaC20H20F4O5S2
Molecular Weight480.50 g/mol
Exact Mass480.07
IUPAC Name2-[(5-fluoro-2-methylsulfonylphenyl)methyl]-4-[3-(trifluoromethyl)phenyl]sulfonyloxane
SMILESCS(=O)(=O)c1ccc(F)cc1CC1CC(S(=O)(=O)c2cccc(C(F)(F)F)c2)CCO1
InChIInChI=1S/C20H20F4O5S2/c1-30(25,26)19-6-5-15(21)9-13(19)10-16-12-18(7-8-29-16)31(27,28)17-4-2-3-14(11-17)20(22,23)24/h2-6,9,11,16,18H,7-8,10,12H2,1H3
InChIKeyNBHNCNSWJHJHTD-UHFFFAOYSA-N
XLogP3.81
TPSA77.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.50
LogP ≤ 53.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-(3-methoxycyclobutyl)sulfonyl-3-(trifluoromethyl)benzene
CID 67054918
5-bromo-3-fluoro-2-[4-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]pyridine
CID 118434388
3-bromo-1-methyl-5-[4-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]pyrazole
CID 118434223
N-ethyl-3-[3-(trifluoromethyl)phenyl]sulfonylcyclopentan-1-amine
CID 64722840
2-[[5-(1,1-difluoroethyl)-3-[4-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]pyrazol-1-yl]methoxy]ethyl-trimethylsilane
CID 140929956
[3-[3-(trifluoromethyl)phenyl]sulfonylcyclobutyl]methanamine
CID 67054689
2-(4-fluoro-2-methylsulfonylphenyl)-1-[4-[1-[3-(trifluoromethyl)phenyl]sulfonylpropyl]piperidin-1-yl]ethanone
CID 68520997
(5-fluoro-2-methylsulfonylphenyl)-[4-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]piperidin-1-yl]methanone
CID 59447115
(5-fluoro-2-methylsulfonylphenyl)-[3-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]azetidin-1-yl]methanone
CID 25255787
2-[[3-(trifluoromethyl)phenyl]sulfonylmethyl]oxirane
CID 115474691
N-cyclopropyl-N-[1-(5-fluoro-2-methylsulfonylbenzoyl)azetidin-3-yl]-3-(trifluoromethyl)benzenesulfonamide
CID 72544206
2-(4-chlorophenyl)-4-methyl-3-[3-(trifluoromethyl)phenyl]sulfonyloxane
CID 118456643

Frequently Asked Questions

What is the IUPAC name of 2-[(5-fluoro-2-methylsulfonylphenyl)methyl]-4-[3-(trifluoromethyl)phenyl]sulfonyloxane?
The IUPAC name of 2-[(5-fluoro-2-methylsulfonylphenyl)methyl]-4-[3-(trifluoromethyl)phenyl]sulfonyloxane (CID 118456610) is 2-[(5-fluoro-2-methylsulfonylphenyl)methyl]-4-[3-(trifluoromethyl)phenyl]sulfonyloxane.
What is the SMILES notation for 2-[(5-fluoro-2-methylsulfonylphenyl)methyl]-4-[3-(trifluoromethyl)phenyl]sulfonyloxane?
The canonical SMILES for 2-[(5-fluoro-2-methylsulfonylphenyl)methyl]-4-[3-(trifluoromethyl)phenyl]sulfonyloxane is CS(=O)(=O)c1ccc(F)cc1CC1CC(S(=O)(=O)c2cccc(C(F)(F)F)c2)CCO1.
What is the InChIKey of 2-[(5-fluoro-2-methylsulfonylphenyl)methyl]-4-[3-(trifluoromethyl)phenyl]sulfonyloxane?
The InChIKey is NBHNCNSWJHJHTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20F4O5S2/c1-30(25,26)19-6-5-15(21)9-13(19)10-16-12-18(7-8-29-16)31(27,28)17-4-2-3-14(11-17)20(22,23)24/h2-6,9,11,16,18H,7-8,10,12H2,1H3.
What are the key properties of 2-[(5-fluoro-2-methylsulfonylphenyl)methyl]-4-[3-(trifluoromethyl)phenyl]sulfonyloxane?
2-[(5-fluoro-2-methylsulfonylphenyl)methyl]-4-[3-(trifluoromethyl)phenyl]sulfonyloxane has a molecular weight of 480.50 g/mol, XLogP of 3.81, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-fluoro-2-methylsulfonylphenyl)methyl]-4-[3-(trifluoromethyl)phenyl]sulfonyloxane is sourced from PubChem (CID 118456610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).