1-[4-(4-tert-butylphenyl)sulfonylphenoxy]-4-[3,3-dimethyl-1-[4-[(2-methylpropan-2-yl)oxy]phenyl]cyclopentyl]benzene

C39H46O4S — CID 91564668

IUPAC1-[4-(4-tert-butylphenyl)sulfonylphenoxy]-4-[3,3-dimethyl-1-[4-[(2-methylpropan-2-yl)oxy]phenyl]cyclopentyl]benzene
SMILESCC1(C)CCC(c2ccc(Oc3ccc(S(=O)(=O)c4ccc(C(C)(C)C)cc4)cc3)cc2)(c2ccc(OC(C)(C)C)cc2)C1
InChIInChI=1S/C39H46O4S/c1-36(2,3)28-13-21-34(22-14-28)44(40,41)35-23-19-32(20-24-35)42-31-15-9-29(10-16-31)39(26-25-38(7,8)27-39)30-11-17-33(18-12-30)43-37(4,5)6/h9-24H,25-27H2,1-8H3
InChIKeyLALJSDVSCAWSPA-UHFFFAOYSA-N
MW610.86 g/mol
LogP10.28
Rot. Bonds7

About 1-[4-(4-tert-butylphenyl)sulfonylphenoxy]-4-[3,3-dimethyl-1-[4-[(2-methylpropan-2-yl)oxy]phenyl]cyclopentyl]benzene

1-[4-(4-tert-butylphenyl)sulfonylphenoxy]-4-[3,3-dimethyl-1-[4-[(2-methylpropan-2-yl)oxy]phenyl]cyclopentyl]benzene (PubChem CID 91564668) has the molecular formula C39H46O4S and a molecular weight of 610.86 g/mol. Its IUPAC name is 1-[4-(4-tert-butylphenyl)sulfonylphenoxy]-4-[3,3-dimethyl-1-[4-[(2-methylpropan-2-yl)oxy]phenyl]cyclopentyl]benzene.

Molecular Properties

Compound Name1-[4-(4-tert-butylphenyl)sulfonylphenoxy]-4-[3,3-dimethyl-1-[4-[(2-methylpropan-2-yl)oxy]phenyl]cyclopentyl]benzene
PubChem CID91564668
Molecular FormulaC39H46O4S
Molecular Weight610.86 g/mol
Exact Mass610.31
IUPAC Name1-[4-(4-tert-butylphenyl)sulfonylphenoxy]-4-[3,3-dimethyl-1-[4-[(2-methylpropan-2-yl)oxy]phenyl]cyclopentyl]benzene
SMILESCC1(C)CCC(c2ccc(Oc3ccc(S(=O)(=O)c4ccc(C(C)(C)C)cc4)cc3)cc2)(c2ccc(OC(C)(C)C)cc2)C1
InChIInChI=1S/C39H46O4S/c1-36(2,3)28-13-21-34(22-14-28)44(40,41)35-23-19-32(20-24-35)42-31-15-9-29(10-16-31)39(26-25-38(7,8)27-39)30-11-17-33(18-12-30)43-37(4,5)6/h9-24H,25-27H2,1-8H3
InChIKeyLALJSDVSCAWSPA-UHFFFAOYSA-N
XLogP10.28
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500610.86
LogP ≤ 510.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-[4-[4-[1-(4-methoxyphenyl)-3,3-dimethylcyclopentyl]phenoxy]phenyl]sulfonyl-4-methylbenzene
CID 58451667
1-tert-butyl-4-[1-[4-[4-[4-[(2-methylpropan-2-yl)oxy]phenyl]sulfonylphenoxy]phenyl]ethyl]benzene
CID 155477330
9-(4-tert-butylphenyl)-9-[4-[4-[4-[(2-methylpropan-2-yl)oxy]phenyl]sulfonylphenoxy]phenyl]fluorene
CID 152900210
1-[(2-methylpropan-2-yl)oxy]-4-[4-[4-[4-[(2-methylpropan-2-yl)oxy]phenyl]sulfonylphenyl]sulfonylphenyl]sulfonylbenzene
CID 153455633
1-[4-(benzenesulfonyl)phenoxy]-4-[(2-methylpropan-2-yl)oxy]benzene
CID 155030070
1-methyl-4-[4-[4-[2-[4-[(2-methylpropan-2-yl)oxy]phenyl]propan-2-yl]phenoxy]phenyl]sulfonylbenzene
CID 142408445
3-[4-[4-[1,1,1,3,3,3-hexafluoro-2-[4-[(2-methylpropan-2-yl)oxy]phenyl]propan-2-yl]phenoxy]phenyl]sulfonyl-7,7-dimethylbicyclo[4.2.0]octa-1(6),2,4-triene
CID 148685502
6-[4-(4-tert-butylphenyl)sulfonylphenoxy]-1-methyl-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]cyclohepta-1,3,5-triene;ethane
CID 143943957
[2-[4-(4-tert-butylphenyl)sulfonylphenoxy]-5-[2-[4-[(2-methylpropan-2-yl)oxy]phenyl]propan-2-yl]phenyl]methyl-trimethylazanium
CID 155151354
[4-[4-[4-(4-tert-butylphenyl)sulfonylphenoxy]phenyl]phenyl]oxidanium
CID 143174606
1-tert-butyl-4-(4-methylsulfonylphenoxy)benzene
CID 153290833
1-[1-[4-[4-(benzenesulfonyl)phenoxy]phenyl]-3,3,5-trimethylcyclohexyl]-4-methoxybenzene
CID 134524651

Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-tert-butylphenyl)sulfonylphenoxy]-4-[3,3-dimethyl-1-[4-[(2-methylpropan-2-yl)oxy]phenyl]cyclopentyl]benzene?
The IUPAC name of 1-[4-(4-tert-butylphenyl)sulfonylphenoxy]-4-[3,3-dimethyl-1-[4-[(2-methylpropan-2-yl)oxy]phenyl]cyclopentyl]benzene (CID 91564668) is 1-[4-(4-tert-butylphenyl)sulfonylphenoxy]-4-[3,3-dimethyl-1-[4-[(2-methylpropan-2-yl)oxy]phenyl]cyclopentyl]benzene.
What is the SMILES notation for 1-[4-(4-tert-butylphenyl)sulfonylphenoxy]-4-[3,3-dimethyl-1-[4-[(2-methylpropan-2-yl)oxy]phenyl]cyclopentyl]benzene?
The canonical SMILES for 1-[4-(4-tert-butylphenyl)sulfonylphenoxy]-4-[3,3-dimethyl-1-[4-[(2-methylpropan-2-yl)oxy]phenyl]cyclopentyl]benzene is CC1(C)CCC(c2ccc(Oc3ccc(S(=O)(=O)c4ccc(C(C)(C)C)cc4)cc3)cc2)(c2ccc(OC(C)(C)C)cc2)C1.
What is the InChIKey of 1-[4-(4-tert-butylphenyl)sulfonylphenoxy]-4-[3,3-dimethyl-1-[4-[(2-methylpropan-2-yl)oxy]phenyl]cyclopentyl]benzene?
The InChIKey is LALJSDVSCAWSPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H46O4S/c1-36(2,3)28-13-21-34(22-14-28)44(40,41)35-23-19-32(20-24-35)42-31-15-9-29(10-16-31)39(26-25-38(7,8)27-39)30-11-17-33(18-12-30)43-37(4,5)6/h9-24H,25-27H2,1-8H3.
What are the key properties of 1-[4-(4-tert-butylphenyl)sulfonylphenoxy]-4-[3,3-dimethyl-1-[4-[(2-methylpropan-2-yl)oxy]phenyl]cyclopentyl]benzene?
1-[4-(4-tert-butylphenyl)sulfonylphenoxy]-4-[3,3-dimethyl-1-[4-[(2-methylpropan-2-yl)oxy]phenyl]cyclopentyl]benzene has a molecular weight of 610.86 g/mol, XLogP of 10.28, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-tert-butylphenyl)sulfonylphenoxy]-4-[3,3-dimethyl-1-[4-[(2-methylpropan-2-yl)oxy]phenyl]cyclopentyl]benzene is sourced from PubChem (CID 91564668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).