1-[1-[4-[4-(benzenesulfonyl)phenoxy]phenyl]-3,3,5-trimethylcyclohexyl]-4-methoxybenzene

C34H36O4S — CID 134524651

IUPAC1-[1-[4-[4-(benzenesulfonyl)phenoxy]phenyl]-3,3,5-trimethylcyclohexyl]-4-methoxybenzene
SMILESCOc1ccc(C2(c3ccc(Oc4ccc(S(=O)(=O)c5ccccc5)cc4)cc3)CC(C)CC(C)(C)C2)cc1
InChIInChI=1S/C34H36O4S/c1-25-22-33(2,3)24-34(23-25,26-10-14-28(37-4)15-11-26)27-12-16-29(17-13-27)38-30-18-20-32(21-19-30)39(35,36)31-8-6-5-7-9-31/h5-21,25H,22-24H2,1-4H3
InChIKeyQJZVIWUJFYGABC-UHFFFAOYSA-N
MW540.73 g/mol
LogP8.45
Rot. Bonds7

About 1-[1-[4-[4-(benzenesulfonyl)phenoxy]phenyl]-3,3,5-trimethylcyclohexyl]-4-methoxybenzene

1-[1-[4-[4-(benzenesulfonyl)phenoxy]phenyl]-3,3,5-trimethylcyclohexyl]-4-methoxybenzene (PubChem CID 134524651) has the molecular formula C34H36O4S and a molecular weight of 540.73 g/mol. Its IUPAC name is 1-[1-[4-[4-(benzenesulfonyl)phenoxy]phenyl]-3,3,5-trimethylcyclohexyl]-4-methoxybenzene.

Molecular Properties

Compound Name1-[1-[4-[4-(benzenesulfonyl)phenoxy]phenyl]-3,3,5-trimethylcyclohexyl]-4-methoxybenzene
PubChem CID134524651
Molecular FormulaC34H36O4S
Molecular Weight540.73 g/mol
Exact Mass540.23
IUPAC Name1-[1-[4-[4-(benzenesulfonyl)phenoxy]phenyl]-3,3,5-trimethylcyclohexyl]-4-methoxybenzene
SMILESCOc1ccc(C2(c3ccc(Oc4ccc(S(=O)(=O)c5ccccc5)cc4)cc3)CC(C)CC(C)(C)C2)cc1
InChIInChI=1S/C34H36O4S/c1-25-22-33(2,3)24-34(23-25,26-10-14-28(37-4)15-11-26)27-12-16-29(17-13-27)38-30-18-20-32(21-19-30)39(35,36)31-8-6-5-7-9-31/h5-21,25H,22-24H2,1-4H3
InChIKeyQJZVIWUJFYGABC-UHFFFAOYSA-N
XLogP8.45
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.73
LogP ≤ 58.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[1-[4-[4-(benzenesulfonyl)phenoxy]phenyl]-3,3,5-trimethylcyclohexyl]-4-methoxybenzene?
The IUPAC name of 1-[1-[4-[4-(benzenesulfonyl)phenoxy]phenyl]-3,3,5-trimethylcyclohexyl]-4-methoxybenzene (CID 134524651) is 1-[1-[4-[4-(benzenesulfonyl)phenoxy]phenyl]-3,3,5-trimethylcyclohexyl]-4-methoxybenzene.
What is the SMILES notation for 1-[1-[4-[4-(benzenesulfonyl)phenoxy]phenyl]-3,3,5-trimethylcyclohexyl]-4-methoxybenzene?
The canonical SMILES for 1-[1-[4-[4-(benzenesulfonyl)phenoxy]phenyl]-3,3,5-trimethylcyclohexyl]-4-methoxybenzene is COc1ccc(C2(c3ccc(Oc4ccc(S(=O)(=O)c5ccccc5)cc4)cc3)CC(C)CC(C)(C)C2)cc1.
What is the InChIKey of 1-[1-[4-[4-(benzenesulfonyl)phenoxy]phenyl]-3,3,5-trimethylcyclohexyl]-4-methoxybenzene?
The InChIKey is QJZVIWUJFYGABC-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H36O4S/c1-25-22-33(2,3)24-34(23-25,26-10-14-28(37-4)15-11-26)27-12-16-29(17-13-27)38-30-18-20-32(21-19-30)39(35,36)31-8-6-5-7-9-31/h5-21,25H,22-24H2,1-4H3.
What are the key properties of 1-[1-[4-[4-(benzenesulfonyl)phenoxy]phenyl]-3,3,5-trimethylcyclohexyl]-4-methoxybenzene?
1-[1-[4-[4-(benzenesulfonyl)phenoxy]phenyl]-3,3,5-trimethylcyclohexyl]-4-methoxybenzene has a molecular weight of 540.73 g/mol, XLogP of 8.45, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[4-[4-(benzenesulfonyl)phenoxy]phenyl]-3,3,5-trimethylcyclohexyl]-4-methoxybenzene is sourced from PubChem (CID 134524651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).