1-(2-cyclopropylethoxy)-3-[(2R)-1-[3-(2,2-dimethylpropoxy)propylsulfonyl]propan-2-yl]benzene

C22H36O4S — CID 158308850

IUPAC1-(2-cyclopropylethoxy)-3-[(2R)-1-[3-(2,2-dimethylpropoxy)propylsulfonyl]propan-2-yl]benzene
SMILESC[C@@H](CS(=O)(=O)CCCOCC(C)(C)C)c1cccc(OCCC2CC2)c1
InChIInChI=1S/C22H36O4S/c1-18(16-27(23,24)14-6-12-25-17-22(2,3)4)20-7-5-8-21(15-20)26-13-11-19-9-10-19/h5,7-8,15,18-19H,6,9-14,16-17H2,1-4H3/t18-/m0/s1
InChIKeyJGKQOIZIAFKMMW-SFHVURJKSA-N
MW396.59 g/mol
LogP4.84
Rot. Bonds12

About 1-(2-cyclopropylethoxy)-3-[(2R)-1-[3-(2,2-dimethylpropoxy)propylsulfonyl]propan-2-yl]benzene

1-(2-cyclopropylethoxy)-3-[(2R)-1-[3-(2,2-dimethylpropoxy)propylsulfonyl]propan-2-yl]benzene (PubChem CID 158308850) has the molecular formula C22H36O4S and a molecular weight of 396.59 g/mol. Its IUPAC name is 1-(2-cyclopropylethoxy)-3-[(2R)-1-[3-(2,2-dimethylpropoxy)propylsulfonyl]propan-2-yl]benzene.

Molecular Properties

Compound Name1-(2-cyclopropylethoxy)-3-[(2R)-1-[3-(2,2-dimethylpropoxy)propylsulfonyl]propan-2-yl]benzene
PubChem CID158308850
Molecular FormulaC22H36O4S
Molecular Weight396.59 g/mol
Exact Mass396.23
IUPAC Name1-(2-cyclopropylethoxy)-3-[(2R)-1-[3-(2,2-dimethylpropoxy)propylsulfonyl]propan-2-yl]benzene
SMILESC[C@@H](CS(=O)(=O)CCCOCC(C)(C)C)c1cccc(OCCC2CC2)c1
InChIInChI=1S/C22H36O4S/c1-18(16-27(23,24)14-6-12-25-17-22(2,3)4)20-7-5-8-21(15-20)26-13-11-19-9-10-19/h5,7-8,15,18-19H,6,9-14,16-17H2,1-4H3/t18-/m0/s1
InChIKeyJGKQOIZIAFKMMW-SFHVURJKSA-N
XLogP4.84
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.59
LogP ≤ 54.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[(2S)-butan-2-yl]oxy-3-[(2R)-1-[3-(2,2-dimethylpropoxy)propylsulfonyl]propan-2-yl]benzene
CID 158308849
3-[3-[(2R)-1-[3-(2,2-dimethylpropoxy)propylsulfonyl]propan-2-yl]phenoxy]oxolane
CID 158639413
1-[(2R)-1-butylsulfonylpropan-2-yl]-3-(cyclopropylmethoxy)benzene
CID 58218504
N-[(1R)-1-[3-(cyclopentylmethoxy)phenyl]ethyl]-3-(2,2-dimethylpropoxy)propane-1-sulfonamide
CID 146352828
3-(2,2-dimethylpropoxy)-N-[(1R)-1-[3-(2-hydroxy-2-methylpropoxy)phenyl]ethyl]propane-1-sulfonamide
CID 146352787
1-[5-[(2R)-2-[3-(cyclopropylmethoxy)phenyl]propyl]sulfonylpentyl]pyrimidine-2,4-dione
CID 58218164
1-[3-[2-[3-(cyclopropylmethoxy)phenyl]-3-methylbutyl]sulfonylpropoxymethyl]pyrimidine-2,4-dione
CID 58218460
2-[(1R)-1-[3-(cyclopropylmethoxy)-4-fluorophenyl]-2-[3-(2,2-dimethylpropoxy)propylsulfonyl]ethyl]thiophene
CID 158610582
(1S)-1-[3-(3-methylsulfonylpropoxy)phenyl]ethanol
CID 78933948
1-[(E)-5-[(2R)-2-[3-(cyclopropylmethoxy)phenyl]propyl]sulfonylpent-2-enyl]-1,3-diazinane-2,4-dione
CID 149387417
1-cyclobutyloxy-3-[2-[3-(2,2-dimethylpropoxy)propylsulfonyl]ethyl]benzene;1-cyclopentyloxy-3-[(2R)-1-[3-(2,2-dimethylpropoxy)propylsulfonyl]propan-2-yl]benzene;(3R)-3-(3-cyclopentyloxy-4-fluorophenyl)-1-[3-(2,2-dimethylpropoxy)propylsulfonyl]pentan-3-ol;1-(cyclopropylmethoxy)-3-[2-[3-(2,2-dimethylpropoxy)propylsulfonyl]ethyl]benzene;2-(cyclopropylmethoxy)-4-[2-[3-(2,2-dimethylpropoxy)propylsulfonyl]ethyl]-1-fluorobenzene;2-(cyclopropylmethoxy)-4-[(2R)-1-[3-(2,2-dimethylpropoxy)propylsulfonyl]propan-2-yl]-1-fluorobenzene;1-[3-[(2R)-1-[3-(2,2-dimethylpropoxy)propylsulfonyl]propan-2-yl]phenoxy]-2-methylpropan-2-ol;3-[3-[(2R)-1-[3-(2,2-dimethylpropoxy)propylsulfonyl]propan-2-yl]phenoxy]oxolane
CID 159047241
[1-[3-(2,2-dimethylpropoxy)propylsulfonyl]-3,3-dimethylbutan-2-yl]cyclopropane
CID 158851344

Frequently Asked Questions

What is the IUPAC name of 1-(2-cyclopropylethoxy)-3-[(2R)-1-[3-(2,2-dimethylpropoxy)propylsulfonyl]propan-2-yl]benzene?
The IUPAC name of 1-(2-cyclopropylethoxy)-3-[(2R)-1-[3-(2,2-dimethylpropoxy)propylsulfonyl]propan-2-yl]benzene (CID 158308850) is 1-(2-cyclopropylethoxy)-3-[(2R)-1-[3-(2,2-dimethylpropoxy)propylsulfonyl]propan-2-yl]benzene.
What is the SMILES notation for 1-(2-cyclopropylethoxy)-3-[(2R)-1-[3-(2,2-dimethylpropoxy)propylsulfonyl]propan-2-yl]benzene?
The canonical SMILES for 1-(2-cyclopropylethoxy)-3-[(2R)-1-[3-(2,2-dimethylpropoxy)propylsulfonyl]propan-2-yl]benzene is C[C@@H](CS(=O)(=O)CCCOCC(C)(C)C)c1cccc(OCCC2CC2)c1.
What is the InChIKey of 1-(2-cyclopropylethoxy)-3-[(2R)-1-[3-(2,2-dimethylpropoxy)propylsulfonyl]propan-2-yl]benzene?
The InChIKey is JGKQOIZIAFKMMW-SFHVURJKSA-N. The full InChI is InChI=1S/C22H36O4S/c1-18(16-27(23,24)14-6-12-25-17-22(2,3)4)20-7-5-8-21(15-20)26-13-11-19-9-10-19/h5,7-8,15,18-19H,6,9-14,16-17H2,1-4H3/t18-/m0/s1.
What are the key properties of 1-(2-cyclopropylethoxy)-3-[(2R)-1-[3-(2,2-dimethylpropoxy)propylsulfonyl]propan-2-yl]benzene?
1-(2-cyclopropylethoxy)-3-[(2R)-1-[3-(2,2-dimethylpropoxy)propylsulfonyl]propan-2-yl]benzene has a molecular weight of 396.59 g/mol, XLogP of 4.84, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-cyclopropylethoxy)-3-[(2R)-1-[3-(2,2-dimethylpropoxy)propylsulfonyl]propan-2-yl]benzene is sourced from PubChem (CID 158308850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).