bromo-[4-[(2-methylpropan-2-yl)oxy]phenyl]-diphenyl-λ4-sulfane

C22H23BrOS — CID 140512605

IUPACbromo-[4-[(2-methylpropan-2-yl)oxy]phenyl]-diphenyl-λ4-sulfane
SMILESCC(C)(C)Oc1ccc(S(Br)(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C22H23BrOS/c1-22(2,3)24-18-14-16-21(17-15-18)25(23,19-10-6-4-7-11-19)20-12-8-5-9-13-20/h4-17H,1-3H3
InChIKeyBEBXLRBUGPFRDG-UHFFFAOYSA-N
MW415.40 g/mol
LogP7.46
Rot. Bonds4

About bromo-[4-[(2-methylpropan-2-yl)oxy]phenyl]-diphenyl-λ4-sulfane

bromo-[4-[(2-methylpropan-2-yl)oxy]phenyl]-diphenyl-λ4-sulfane (PubChem CID 140512605) has the molecular formula C22H23BrOS and a molecular weight of 415.40 g/mol. Its IUPAC name is bromo-[4-[(2-methylpropan-2-yl)oxy]phenyl]-diphenyl-λ4-sulfane.

Molecular Properties

Compound Namebromo-[4-[(2-methylpropan-2-yl)oxy]phenyl]-diphenyl-λ4-sulfane
PubChem CID140512605
Molecular FormulaC22H23BrOS
Molecular Weight415.40 g/mol
Exact Mass414.07
IUPAC Namebromo-[4-[(2-methylpropan-2-yl)oxy]phenyl]-diphenyl-λ4-sulfane
SMILESCC(C)(C)Oc1ccc(S(Br)(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C22H23BrOS/c1-22(2,3)24-18-14-16-21(17-15-18)25(23,19-10-6-4-7-11-19)20-12-8-5-9-13-20/h4-17H,1-3H3
InChIKeyBEBXLRBUGPFRDG-UHFFFAOYSA-N
XLogP7.46
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.40
LogP ≤ 57.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

1-[4-(benzenesulfonyl)phenoxy]-4-[(2-methylpropan-2-yl)oxy]benzene
CID 155030070
bromo-(4-tert-butylphenyl)-diphenyl-λ4-sulfane
CID 141160648
ethane;methane;(2-methylpropan-2-yl)oxybenzene
CID 159885563
ethane;methane;(2-methylpropan-2-yl)oxybenzene
CID 161423888
1-[(2-methylpropan-2-yl)oxy]-4-[4-[4-[4-[(2-methylpropan-2-yl)oxy]phenyl]sulfonylphenyl]sulfonylphenyl]sulfonylbenzene
CID 153455633
(2-methylpropan-2-yl)oxybenzene;propane
CID 169265117
1-[(2-methylpropan-2-yl)oxy]-4-methylsulfonylbenzene
CID 70933188
[2,5-bis[(2-methylpropan-2-yl)oxy]phenyl]-methoxy-diphenyl-λ4-sulfane
CID 68547676
N-methyl-4-[(2-methylpropan-2-yl)oxy]-N-phenylaniline
CID 159776182
diphenyliodanium;[4-[(2-methylpropan-2-yl)oxy]phenyl]-phenyliodanium;bis(trifluoromethanesulfonate)
CID 158777761
4-methylbenzenesulfonate;[4-[(2-methylpropan-2-yl)oxy]phenyl]-phenylsulfanium
CID 172710050
[4-[(2-methylpropan-2-yl)oxy]phenyl]-diphenylphosphane;trifluoromethanesulfonic acid
CID 171932832

Frequently Asked Questions

What is the IUPAC name of bromo-[4-[(2-methylpropan-2-yl)oxy]phenyl]-diphenyl-λ4-sulfane?
The IUPAC name of bromo-[4-[(2-methylpropan-2-yl)oxy]phenyl]-diphenyl-λ4-sulfane (CID 140512605) is bromo-[4-[(2-methylpropan-2-yl)oxy]phenyl]-diphenyl-λ4-sulfane.
What is the SMILES notation for bromo-[4-[(2-methylpropan-2-yl)oxy]phenyl]-diphenyl-λ4-sulfane?
The canonical SMILES for bromo-[4-[(2-methylpropan-2-yl)oxy]phenyl]-diphenyl-λ4-sulfane is CC(C)(C)Oc1ccc(S(Br)(c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of bromo-[4-[(2-methylpropan-2-yl)oxy]phenyl]-diphenyl-λ4-sulfane?
The InChIKey is BEBXLRBUGPFRDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23BrOS/c1-22(2,3)24-18-14-16-21(17-15-18)25(23,19-10-6-4-7-11-19)20-12-8-5-9-13-20/h4-17H,1-3H3.
What are the key properties of bromo-[4-[(2-methylpropan-2-yl)oxy]phenyl]-diphenyl-λ4-sulfane?
bromo-[4-[(2-methylpropan-2-yl)oxy]phenyl]-diphenyl-λ4-sulfane has a molecular weight of 415.40 g/mol, XLogP of 7.46, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for bromo-[4-[(2-methylpropan-2-yl)oxy]phenyl]-diphenyl-λ4-sulfane is sourced from PubChem (CID 140512605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).