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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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).