1-methyl-4-[1-(4-methylphenyl)sulfonylcyclopentyl]sulfonylbenzene

C19H22O4S2 — CID 1380164

IUPAC1-methyl-4-[1-(4-methylphenyl)sulfonylcyclopentyl]sulfonylbenzene
SMILESCc1ccc(S(=O)(=O)C2(S(=O)(=O)c3ccc(C)cc3)CCCC2)cc1
InChIInChI=1S/C19H22O4S2/c1-15-5-9-17(10-6-15)24(20,21)19(13-3-4-14-19)25(22,23)18-11-7-16(2)8-12-18/h5-12H,3-4,13-14H2,1-2H3
InChIKeyZDXDTRDQJPEQRA-UHFFFAOYSA-N
MW378.52 g/mol
LogP3.82
Rot. Bonds4

About 1-methyl-4-[1-(4-methylphenyl)sulfonylcyclopentyl]sulfonylbenzene

1-methyl-4-[1-(4-methylphenyl)sulfonylcyclopentyl]sulfonylbenzene (PubChem CID 1380164) has the molecular formula C19H22O4S2 and a molecular weight of 378.52 g/mol. Its IUPAC name is 1-methyl-4-[1-(4-methylphenyl)sulfonylcyclopentyl]sulfonylbenzene.

Molecular Properties

Compound Name1-methyl-4-[1-(4-methylphenyl)sulfonylcyclopentyl]sulfonylbenzene
PubChem CID1380164
Molecular FormulaC19H22O4S2
Molecular Weight378.52 g/mol
Exact Mass378.10
IUPAC Name1-methyl-4-[1-(4-methylphenyl)sulfonylcyclopentyl]sulfonylbenzene
SMILESCc1ccc(S(=O)(=O)C2(S(=O)(=O)c3ccc(C)cc3)CCCC2)cc1
InChIInChI=1S/C19H22O4S2/c1-15-5-9-17(10-6-15)24(20,21)19(13-3-4-14-19)25(22,23)18-11-7-16(2)8-12-18/h5-12H,3-4,13-14H2,1-2H3
InChIKeyZDXDTRDQJPEQRA-UHFFFAOYSA-N
XLogP3.82
TPSA68.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.52
LogP ≤ 53.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-4-[1-(4-methylphenyl)sulfonylcyclopentyl]sulfonylbenzene?
The IUPAC name of 1-methyl-4-[1-(4-methylphenyl)sulfonylcyclopentyl]sulfonylbenzene (CID 1380164) is 1-methyl-4-[1-(4-methylphenyl)sulfonylcyclopentyl]sulfonylbenzene.
What is the SMILES notation for 1-methyl-4-[1-(4-methylphenyl)sulfonylcyclopentyl]sulfonylbenzene?
The canonical SMILES for 1-methyl-4-[1-(4-methylphenyl)sulfonylcyclopentyl]sulfonylbenzene is Cc1ccc(S(=O)(=O)C2(S(=O)(=O)c3ccc(C)cc3)CCCC2)cc1.
What is the InChIKey of 1-methyl-4-[1-(4-methylphenyl)sulfonylcyclopentyl]sulfonylbenzene?
The InChIKey is ZDXDTRDQJPEQRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22O4S2/c1-15-5-9-17(10-6-15)24(20,21)19(13-3-4-14-19)25(22,23)18-11-7-16(2)8-12-18/h5-12H,3-4,13-14H2,1-2H3.
What are the key properties of 1-methyl-4-[1-(4-methylphenyl)sulfonylcyclopentyl]sulfonylbenzene?
1-methyl-4-[1-(4-methylphenyl)sulfonylcyclopentyl]sulfonylbenzene has a molecular weight of 378.52 g/mol, XLogP of 3.82, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4-[1-(4-methylphenyl)sulfonylcyclopentyl]sulfonylbenzene is sourced from PubChem (CID 1380164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).