1-[4-[4-[1-(4-methoxyphenyl)-3,3-dimethylcyclopentyl]phenoxy]phenyl]sulfonyl-4-methylbenzene

C33H34O4S — CID 58451667

IUPAC1-[4-[4-[1-(4-methoxyphenyl)-3,3-dimethylcyclopentyl]phenoxy]phenyl]sulfonyl-4-methylbenzene
SMILESCOc1ccc(C2(c3ccc(Oc4ccc(S(=O)(=O)c5ccc(C)cc5)cc4)cc3)CCC(C)(C)C2)cc1
InChIInChI=1S/C33H34O4S/c1-24-5-17-30(18-6-24)38(34,35)31-19-15-29(16-20-31)37-28-13-9-26(10-14-28)33(22-21-32(2,3)23-33)25-7-11-27(36-4)12-8-25/h5-20H,21-23H2,1-4H3
InChIKeyNGJOIIBHIBEBBS-UHFFFAOYSA-N
MW526.70 g/mol
LogP8.12
Rot. Bonds7

About 1-[4-[4-[1-(4-methoxyphenyl)-3,3-dimethylcyclopentyl]phenoxy]phenyl]sulfonyl-4-methylbenzene

1-[4-[4-[1-(4-methoxyphenyl)-3,3-dimethylcyclopentyl]phenoxy]phenyl]sulfonyl-4-methylbenzene (PubChem CID 58451667) has the molecular formula C33H34O4S and a molecular weight of 526.70 g/mol. Its IUPAC name is 1-[4-[4-[1-(4-methoxyphenyl)-3,3-dimethylcyclopentyl]phenoxy]phenyl]sulfonyl-4-methylbenzene.

Molecular Properties

Compound Name1-[4-[4-[1-(4-methoxyphenyl)-3,3-dimethylcyclopentyl]phenoxy]phenyl]sulfonyl-4-methylbenzene
PubChem CID58451667
Molecular FormulaC33H34O4S
Molecular Weight526.70 g/mol
Exact Mass526.22
IUPAC Name1-[4-[4-[1-(4-methoxyphenyl)-3,3-dimethylcyclopentyl]phenoxy]phenyl]sulfonyl-4-methylbenzene
SMILESCOc1ccc(C2(c3ccc(Oc4ccc(S(=O)(=O)c5ccc(C)cc5)cc4)cc3)CCC(C)(C)C2)cc1
InChIInChI=1S/C33H34O4S/c1-24-5-17-30(18-6-24)38(34,35)31-19-15-29(16-20-31)37-28-13-9-26(10-14-28)33(22-21-32(2,3)23-33)25-7-11-27(36-4)12-8-25/h5-20H,21-23H2,1-4H3
InChIKeyNGJOIIBHIBEBBS-UHFFFAOYSA-N
XLogP8.12
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.70
LogP ≤ 58.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-[1-(4-methoxyphenyl)-3,3-dimethylcyclopentyl]phenoxy]phenyl]sulfonyl-4-methylbenzene?
The IUPAC name of 1-[4-[4-[1-(4-methoxyphenyl)-3,3-dimethylcyclopentyl]phenoxy]phenyl]sulfonyl-4-methylbenzene (CID 58451667) is 1-[4-[4-[1-(4-methoxyphenyl)-3,3-dimethylcyclopentyl]phenoxy]phenyl]sulfonyl-4-methylbenzene.
What is the SMILES notation for 1-[4-[4-[1-(4-methoxyphenyl)-3,3-dimethylcyclopentyl]phenoxy]phenyl]sulfonyl-4-methylbenzene?
The canonical SMILES for 1-[4-[4-[1-(4-methoxyphenyl)-3,3-dimethylcyclopentyl]phenoxy]phenyl]sulfonyl-4-methylbenzene is COc1ccc(C2(c3ccc(Oc4ccc(S(=O)(=O)c5ccc(C)cc5)cc4)cc3)CCC(C)(C)C2)cc1.
What is the InChIKey of 1-[4-[4-[1-(4-methoxyphenyl)-3,3-dimethylcyclopentyl]phenoxy]phenyl]sulfonyl-4-methylbenzene?
The InChIKey is NGJOIIBHIBEBBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H34O4S/c1-24-5-17-30(18-6-24)38(34,35)31-19-15-29(16-20-31)37-28-13-9-26(10-14-28)33(22-21-32(2,3)23-33)25-7-11-27(36-4)12-8-25/h5-20H,21-23H2,1-4H3.
What are the key properties of 1-[4-[4-[1-(4-methoxyphenyl)-3,3-dimethylcyclopentyl]phenoxy]phenyl]sulfonyl-4-methylbenzene?
1-[4-[4-[1-(4-methoxyphenyl)-3,3-dimethylcyclopentyl]phenoxy]phenyl]sulfonyl-4-methylbenzene has a molecular weight of 526.70 g/mol, XLogP of 8.12, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-[1-(4-methoxyphenyl)-3,3-dimethylcyclopentyl]phenoxy]phenyl]sulfonyl-4-methylbenzene is sourced from PubChem (CID 58451667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).