2-(4-bromo-2-fluorophenyl)-4-(3-propan-2-yloxyphenyl)sulfonyloxane

C20H22BrFO4S — CID 118432416

IUPAC2-(4-bromo-2-fluorophenyl)-4-(3-propan-2-yloxyphenyl)sulfonyloxane
SMILESCC(C)Oc1cccc(S(=O)(=O)C2CCOC(c3ccc(Br)cc3F)C2)c1
InChIInChI=1S/C20H22BrFO4S/c1-13(2)26-15-4-3-5-16(11-15)27(23,24)17-8-9-25-20(12-17)18-7-6-14(21)10-19(18)22/h3-7,10-11,13,17,20H,8-9,12H2,1-2H3
InChIKeyKCWBGCPCUJIEKG-UHFFFAOYSA-N
MW457.36 g/mol
LogP5.07
Rot. Bonds5

About 2-(4-bromo-2-fluorophenyl)-4-(3-propan-2-yloxyphenyl)sulfonyloxane

2-(4-bromo-2-fluorophenyl)-4-(3-propan-2-yloxyphenyl)sulfonyloxane (PubChem CID 118432416) has the molecular formula C20H22BrFO4S and a molecular weight of 457.36 g/mol. Its IUPAC name is 2-(4-bromo-2-fluorophenyl)-4-(3-propan-2-yloxyphenyl)sulfonyloxane.

Molecular Properties

Compound Name2-(4-bromo-2-fluorophenyl)-4-(3-propan-2-yloxyphenyl)sulfonyloxane
PubChem CID118432416
Molecular FormulaC20H22BrFO4S
Molecular Weight457.36 g/mol
Exact Mass456.04
IUPAC Name2-(4-bromo-2-fluorophenyl)-4-(3-propan-2-yloxyphenyl)sulfonyloxane
SMILESCC(C)Oc1cccc(S(=O)(=O)C2CCOC(c3ccc(Br)cc3F)C2)c1
InChIInChI=1S/C20H22BrFO4S/c1-13(2)26-15-4-3-5-16(11-15)27(23,24)17-8-9-25-20(12-17)18-7-6-14(21)10-19(18)22/h3-7,10-11,13,17,20H,8-9,12H2,1-2H3
InChIKeyKCWBGCPCUJIEKG-UHFFFAOYSA-N
XLogP5.07
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.36
LogP ≤ 55.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-(4-bromo-2-fluorophenyl)-4-(3-propan-2-yloxyphenyl)sulfanyloxane
CID 118432504
2-(2-fluoro-4-methylsulfonylphenyl)-4-methyl-4-(3-propan-2-yloxyphenyl)sulfonyloxane
CID 118432522
5-bromo-3-fluoro-2-[4-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]pyridine
CID 118434388
4-bromo-2-fluoro-N-(3-propan-2-yloxyphenyl)aniline
CID 67925820
N-[[2-(4-bromo-2-fluorophenyl)oxolan-3-yl]methyl]-2-methylpropan-1-amine
CID 79365705
3-(1,1-dioxothiolan-3-yl)sulfonyl-N-(4-propan-2-yloxyphenyl)benzenesulfonamide
CID 42655114
[3-[2-(2-fluoro-4-methylsulfanylphenyl)-4-methyloxan-4-yl]sulfonylphenyl] trifluoromethanesulfonate
CID 118432502
2-[[5-(1,1-difluoroethyl)-3-[4-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]pyrazol-1-yl]methoxy]ethyl-trimethylsilane
CID 140929956
[(1S)-1-(3-bromophenoxy)ethyl]cycloheptane
CID 126753998
1-bromo-3-(1-cyclohexylethoxy)benzene
CID 126754548
(2S,3R)-N-(3-bromophenyl)sulfonyl-3-methyloxolane-2-carboxamide
CID 136582516
(5-bromo-2-fluorophenyl)-(4-propan-2-yloxyphenyl)methanone
CID 43339553

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromo-2-fluorophenyl)-4-(3-propan-2-yloxyphenyl)sulfonyloxane?
The IUPAC name of 2-(4-bromo-2-fluorophenyl)-4-(3-propan-2-yloxyphenyl)sulfonyloxane (CID 118432416) is 2-(4-bromo-2-fluorophenyl)-4-(3-propan-2-yloxyphenyl)sulfonyloxane.
What is the SMILES notation for 2-(4-bromo-2-fluorophenyl)-4-(3-propan-2-yloxyphenyl)sulfonyloxane?
The canonical SMILES for 2-(4-bromo-2-fluorophenyl)-4-(3-propan-2-yloxyphenyl)sulfonyloxane is CC(C)Oc1cccc(S(=O)(=O)C2CCOC(c3ccc(Br)cc3F)C2)c1.
What is the InChIKey of 2-(4-bromo-2-fluorophenyl)-4-(3-propan-2-yloxyphenyl)sulfonyloxane?
The InChIKey is KCWBGCPCUJIEKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22BrFO4S/c1-13(2)26-15-4-3-5-16(11-15)27(23,24)17-8-9-25-20(12-17)18-7-6-14(21)10-19(18)22/h3-7,10-11,13,17,20H,8-9,12H2,1-2H3.
What are the key properties of 2-(4-bromo-2-fluorophenyl)-4-(3-propan-2-yloxyphenyl)sulfonyloxane?
2-(4-bromo-2-fluorophenyl)-4-(3-propan-2-yloxyphenyl)sulfonyloxane has a molecular weight of 457.36 g/mol, XLogP of 5.07, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromo-2-fluorophenyl)-4-(3-propan-2-yloxyphenyl)sulfonyloxane is sourced from PubChem (CID 118432416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).