1-[(2S)-butan-2-yl]oxy-3-[(2R)-1-[3-(2,2-dimethylpropoxy)propylsulfonyl]propan-2-yl]benzene

C21H36O4S — CID 158308849

IUPAC1-[(2S)-butan-2-yl]oxy-3-[(2R)-1-[3-(2,2-dimethylpropoxy)propylsulfonyl]propan-2-yl]benzene
SMILESCC[C@H](C)Oc1cccc([C@@H](C)CS(=O)(=O)CCCOCC(C)(C)C)c1
InChIInChI=1S/C21H36O4S/c1-7-18(3)25-20-11-8-10-19(14-20)17(2)15-26(22,23)13-9-12-24-16-21(4,5)6/h8,10-11,14,17-18H,7,9,12-13,15-16H2,1-6H3/t17-,18-/m0/s1
InChIKeyTZOXEVHWUGFYCZ-ROUUACIJSA-N
MW384.58 g/mol
LogP4.84
Rot. Bonds11

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

1-[(2S)-butan-2-yl]oxy-3-[(2R)-1-[3-(2,2-dimethylpropoxy)propylsulfonyl]propan-2-yl]benzene (PubChem CID 158308849) has the molecular formula C21H36O4S and a molecular weight of 384.58 g/mol. Its IUPAC name is 1-[(2S)-butan-2-yl]oxy-3-[(2R)-1-[3-(2,2-dimethylpropoxy)propylsulfonyl]propan-2-yl]benzene.

Molecular Properties

Compound Name1-[(2S)-butan-2-yl]oxy-3-[(2R)-1-[3-(2,2-dimethylpropoxy)propylsulfonyl]propan-2-yl]benzene
PubChem CID158308849
Molecular FormulaC21H36O4S
Molecular Weight384.58 g/mol
Exact Mass384.23
IUPAC Name1-[(2S)-butan-2-yl]oxy-3-[(2R)-1-[3-(2,2-dimethylpropoxy)propylsulfonyl]propan-2-yl]benzene
SMILESCC[C@H](C)Oc1cccc([C@@H](C)CS(=O)(=O)CCCOCC(C)(C)C)c1
InChIInChI=1S/C21H36O4S/c1-7-18(3)25-20-11-8-10-19(14-20)17(2)15-26(22,23)13-9-12-24-16-21(4,5)6/h8,10-11,14,17-18H,7,9,12-13,15-16H2,1-6H3/t17-,18-/m0/s1
InChIKeyTZOXEVHWUGFYCZ-ROUUACIJSA-N
XLogP4.84
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.58
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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Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-butan-2-yl]oxy-3-[(2R)-1-[3-(2,2-dimethylpropoxy)propylsulfonyl]propan-2-yl]benzene?
The IUPAC name of 1-[(2S)-butan-2-yl]oxy-3-[(2R)-1-[3-(2,2-dimethylpropoxy)propylsulfonyl]propan-2-yl]benzene (CID 158308849) is 1-[(2S)-butan-2-yl]oxy-3-[(2R)-1-[3-(2,2-dimethylpropoxy)propylsulfonyl]propan-2-yl]benzene.
What is the SMILES notation for 1-[(2S)-butan-2-yl]oxy-3-[(2R)-1-[3-(2,2-dimethylpropoxy)propylsulfonyl]propan-2-yl]benzene?
The canonical SMILES for 1-[(2S)-butan-2-yl]oxy-3-[(2R)-1-[3-(2,2-dimethylpropoxy)propylsulfonyl]propan-2-yl]benzene is CC[C@H](C)Oc1cccc([C@@H](C)CS(=O)(=O)CCCOCC(C)(C)C)c1.
What is the InChIKey of 1-[(2S)-butan-2-yl]oxy-3-[(2R)-1-[3-(2,2-dimethylpropoxy)propylsulfonyl]propan-2-yl]benzene?
The InChIKey is TZOXEVHWUGFYCZ-ROUUACIJSA-N. The full InChI is InChI=1S/C21H36O4S/c1-7-18(3)25-20-11-8-10-19(14-20)17(2)15-26(22,23)13-9-12-24-16-21(4,5)6/h8,10-11,14,17-18H,7,9,12-13,15-16H2,1-6H3/t17-,18-/m0/s1.
What are the key properties of 1-[(2S)-butan-2-yl]oxy-3-[(2R)-1-[3-(2,2-dimethylpropoxy)propylsulfonyl]propan-2-yl]benzene?
1-[(2S)-butan-2-yl]oxy-3-[(2R)-1-[3-(2,2-dimethylpropoxy)propylsulfonyl]propan-2-yl]benzene has a molecular weight of 384.58 g/mol, XLogP of 4.84, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-butan-2-yl]oxy-3-[(2R)-1-[3-(2,2-dimethylpropoxy)propylsulfonyl]propan-2-yl]benzene is sourced from PubChem (CID 158308849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).