1-[(2S)-1-[3-(2,2-dimethylpropoxy)propylsulfonyl]-3,3-dimethylbutan-2-yl]-4-fluorobenzene

C20H33FO3S — CID 158851348

IUPAC1-[(2S)-1-[3-(2,2-dimethylpropoxy)propylsulfonyl]-3,3-dimethylbutan-2-yl]-4-fluorobenzene
SMILESCC(C)(C)COCCCS(=O)(=O)C[C@H](c1ccc(F)cc1)C(C)(C)C
InChIInChI=1S/C20H33FO3S/c1-19(2,3)15-24-12-7-13-25(22,23)14-18(20(4,5)6)16-8-10-17(21)11-9-16/h8-11,18H,7,12-15H2,1-6H3/t18-/m1/s1
InChIKeyLCGITSALUPTHIW-GOSISDBHSA-N
MW372.55 g/mol
LogP4.82
Rot. Bonds8

About 1-[(2S)-1-[3-(2,2-dimethylpropoxy)propylsulfonyl]-3,3-dimethylbutan-2-yl]-4-fluorobenzene

1-[(2S)-1-[3-(2,2-dimethylpropoxy)propylsulfonyl]-3,3-dimethylbutan-2-yl]-4-fluorobenzene (PubChem CID 158851348) has the molecular formula C20H33FO3S and a molecular weight of 372.55 g/mol. Its IUPAC name is 1-[(2S)-1-[3-(2,2-dimethylpropoxy)propylsulfonyl]-3,3-dimethylbutan-2-yl]-4-fluorobenzene.

Molecular Properties

Compound Name1-[(2S)-1-[3-(2,2-dimethylpropoxy)propylsulfonyl]-3,3-dimethylbutan-2-yl]-4-fluorobenzene
PubChem CID158851348
Molecular FormulaC20H33FO3S
Molecular Weight372.55 g/mol
Exact Mass372.21
IUPAC Name1-[(2S)-1-[3-(2,2-dimethylpropoxy)propylsulfonyl]-3,3-dimethylbutan-2-yl]-4-fluorobenzene
SMILESCC(C)(C)COCCCS(=O)(=O)C[C@H](c1ccc(F)cc1)C(C)(C)C
InChIInChI=1S/C20H33FO3S/c1-19(2,3)15-24-12-7-13-25(22,23)14-18(20(4,5)6)16-8-10-17(21)11-9-16/h8-11,18H,7,12-15H2,1-6H3/t18-/m1/s1
InChIKeyLCGITSALUPTHIW-GOSISDBHSA-N
XLogP4.82
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.55
LogP ≤ 54.82
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-[(2S)-1-[3-(2,2-dimethylpropoxy)propylsulfonyl]-3,3-dimethylbutan-2-yl]-4-fluorobenzene?
The IUPAC name of 1-[(2S)-1-[3-(2,2-dimethylpropoxy)propylsulfonyl]-3,3-dimethylbutan-2-yl]-4-fluorobenzene (CID 158851348) is 1-[(2S)-1-[3-(2,2-dimethylpropoxy)propylsulfonyl]-3,3-dimethylbutan-2-yl]-4-fluorobenzene.
What is the SMILES notation for 1-[(2S)-1-[3-(2,2-dimethylpropoxy)propylsulfonyl]-3,3-dimethylbutan-2-yl]-4-fluorobenzene?
The canonical SMILES for 1-[(2S)-1-[3-(2,2-dimethylpropoxy)propylsulfonyl]-3,3-dimethylbutan-2-yl]-4-fluorobenzene is CC(C)(C)COCCCS(=O)(=O)C[C@H](c1ccc(F)cc1)C(C)(C)C.
What is the InChIKey of 1-[(2S)-1-[3-(2,2-dimethylpropoxy)propylsulfonyl]-3,3-dimethylbutan-2-yl]-4-fluorobenzene?
The InChIKey is LCGITSALUPTHIW-GOSISDBHSA-N. The full InChI is InChI=1S/C20H33FO3S/c1-19(2,3)15-24-12-7-13-25(22,23)14-18(20(4,5)6)16-8-10-17(21)11-9-16/h8-11,18H,7,12-15H2,1-6H3/t18-/m1/s1.
What are the key properties of 1-[(2S)-1-[3-(2,2-dimethylpropoxy)propylsulfonyl]-3,3-dimethylbutan-2-yl]-4-fluorobenzene?
1-[(2S)-1-[3-(2,2-dimethylpropoxy)propylsulfonyl]-3,3-dimethylbutan-2-yl]-4-fluorobenzene has a molecular weight of 372.55 g/mol, XLogP of 4.82, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-1-[3-(2,2-dimethylpropoxy)propylsulfonyl]-3,3-dimethylbutan-2-yl]-4-fluorobenzene is sourced from PubChem (CID 158851348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).