1-[4-(3-methoxypropylsulfonyl)phenyl]-4-[2-[(2R)-2-methylcyclopentyl]ethyl]benzene

C24H32O3S — CID 59581827

IUPAC1-[4-(3-methoxypropylsulfonyl)phenyl]-4-[2-[(2R)-2-methylcyclopentyl]ethyl]benzene
SMILESCOCCCS(=O)(=O)c1ccc(-c2ccc(CCC3CCC[C@H]3C)cc2)cc1
InChIInChI=1S/C24H32O3S/c1-19-5-3-6-21(19)10-7-20-8-11-22(12-9-20)23-13-15-24(16-14-23)28(25,26)18-4-17-27-2/h8-9,11-16,19,21H,3-7,10,17-18H2,1-2H3/t19-,21?/m1/s1
InChIKeyYXXZULWMDVDHHK-YMBRHYMPSA-N
MW400.58 g/mol
LogP5.53
Rot. Bonds9

About 1-[4-(3-methoxypropylsulfonyl)phenyl]-4-[2-[(2R)-2-methylcyclopentyl]ethyl]benzene

1-[4-(3-methoxypropylsulfonyl)phenyl]-4-[2-[(2R)-2-methylcyclopentyl]ethyl]benzene (PubChem CID 59581827) has the molecular formula C24H32O3S and a molecular weight of 400.58 g/mol. Its IUPAC name is 1-[4-(3-methoxypropylsulfonyl)phenyl]-4-[2-[(2R)-2-methylcyclopentyl]ethyl]benzene.

Molecular Properties

Compound Name1-[4-(3-methoxypropylsulfonyl)phenyl]-4-[2-[(2R)-2-methylcyclopentyl]ethyl]benzene
PubChem CID59581827
Molecular FormulaC24H32O3S
Molecular Weight400.58 g/mol
Exact Mass400.21
IUPAC Name1-[4-(3-methoxypropylsulfonyl)phenyl]-4-[2-[(2R)-2-methylcyclopentyl]ethyl]benzene
SMILESCOCCCS(=O)(=O)c1ccc(-c2ccc(CCC3CCC[C@H]3C)cc2)cc1
InChIInChI=1S/C24H32O3S/c1-19-5-3-6-21(19)10-7-20-8-11-22(12-9-20)23-13-15-24(16-14-23)28(25,26)18-4-17-27-2/h8-9,11-16,19,21H,3-7,10,17-18H2,1-2H3/t19-,21?/m1/s1
InChIKeyYXXZULWMDVDHHK-YMBRHYMPSA-N
XLogP5.53
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.58
LogP ≤ 55.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-Methyl-4-[2-(4-methylsulfonylphenyl)-1-cyclopentenyl]benzene
CID 10403254
p,p'-Dicumylsulfone
CID 93843
1-[(E)-1-ethyl-2-(4-methylphenyl)vinyl]-4-(methylsulfonyl)benzene
CID 44394299
1-Methanesulfonyl-4-(2-phenyl-cyclopent-1-enyl)-benzene
CID 10447425
Ethyl 2-(4-phenylphenyl)sulfonylacetate
CID 13628775
O-ethyl 2-(4-phenylphenyl)sulfonylethanethioate
CID 25215941
1-methyl-4-[(E)-2-(4-methylphenyl)sulfonylethenyl]benzene
CID 11129439
1-Methyl-4-[(4-methylbenzyl)sulfonyl]benzene
CID 277962
1-[(Tert-butyl)sulfonyl]-4-phenylbenzene
CID 726434
1-[1-(Benzenesulfonyl-methyl)-vinyl]-4-methyl-benzene
CID 11022029
1-[2-(4-Tert-butylphenyl)sulfonyl-1-fluoroethyl]-4-methylbenzene
CID 154714003
1-methyl-4-[(Z)-4-phenylbut-2-enyl]sulfonylbenzene
CID 13461773

Frequently Asked Questions

What is the IUPAC name of 1-[4-(3-methoxypropylsulfonyl)phenyl]-4-[2-[(2R)-2-methylcyclopentyl]ethyl]benzene?
The IUPAC name of 1-[4-(3-methoxypropylsulfonyl)phenyl]-4-[2-[(2R)-2-methylcyclopentyl]ethyl]benzene (CID 59581827) is 1-[4-(3-methoxypropylsulfonyl)phenyl]-4-[2-[(2R)-2-methylcyclopentyl]ethyl]benzene.
What is the SMILES notation for 1-[4-(3-methoxypropylsulfonyl)phenyl]-4-[2-[(2R)-2-methylcyclopentyl]ethyl]benzene?
The canonical SMILES for 1-[4-(3-methoxypropylsulfonyl)phenyl]-4-[2-[(2R)-2-methylcyclopentyl]ethyl]benzene is COCCCS(=O)(=O)c1ccc(-c2ccc(CCC3CCC[C@H]3C)cc2)cc1.
What is the InChIKey of 1-[4-(3-methoxypropylsulfonyl)phenyl]-4-[2-[(2R)-2-methylcyclopentyl]ethyl]benzene?
The InChIKey is YXXZULWMDVDHHK-YMBRHYMPSA-N. The full InChI is InChI=1S/C24H32O3S/c1-19-5-3-6-21(19)10-7-20-8-11-22(12-9-20)23-13-15-24(16-14-23)28(25,26)18-4-17-27-2/h8-9,11-16,19,21H,3-7,10,17-18H2,1-2H3/t19-,21?/m1/s1.
What are the key properties of 1-[4-(3-methoxypropylsulfonyl)phenyl]-4-[2-[(2R)-2-methylcyclopentyl]ethyl]benzene?
1-[4-(3-methoxypropylsulfonyl)phenyl]-4-[2-[(2R)-2-methylcyclopentyl]ethyl]benzene has a molecular weight of 400.58 g/mol, XLogP of 5.53, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(3-methoxypropylsulfonyl)phenyl]-4-[2-[(2R)-2-methylcyclopentyl]ethyl]benzene is sourced from PubChem (CID 59581827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).