1-(4-tert-butyl-2,6-dimethylphenyl)sulfonyl-3-fluoropyrrolidine

C16H24FNO2S — CID 58382858

IUPAC1-(4-tert-butyl-2,6-dimethylphenyl)sulfonyl-3-fluoropyrrolidine
SMILESCc1cc(C(C)(C)C)cc(C)c1S(=O)(=O)N1CCC(F)C1
InChIInChI=1S/C16H24FNO2S/c1-11-8-13(16(3,4)5)9-12(2)15(11)21(19,20)18-7-6-14(17)10-18/h8-9,14H,6-7,10H2,1-5H3
InChIKeyPVFBESXXWHUKJO-UHFFFAOYSA-N
MW313.44 g/mol
LogP3.33
Rot. Bonds2

About 1-(4-tert-butyl-2,6-dimethylphenyl)sulfonyl-3-fluoropyrrolidine

1-(4-tert-butyl-2,6-dimethylphenyl)sulfonyl-3-fluoropyrrolidine (PubChem CID 58382858) has the molecular formula C16H24FNO2S and a molecular weight of 313.44 g/mol. Its IUPAC name is 1-(4-tert-butyl-2,6-dimethylphenyl)sulfonyl-3-fluoropyrrolidine.

Molecular Properties

Compound Name1-(4-tert-butyl-2,6-dimethylphenyl)sulfonyl-3-fluoropyrrolidine
PubChem CID58382858
Molecular FormulaC16H24FNO2S
Molecular Weight313.44 g/mol
Exact Mass313.15
IUPAC Name1-(4-tert-butyl-2,6-dimethylphenyl)sulfonyl-3-fluoropyrrolidine
SMILESCc1cc(C(C)(C)C)cc(C)c1S(=O)(=O)N1CCC(F)C1
InChIInChI=1S/C16H24FNO2S/c1-11-8-13(16(3,4)5)9-12(2)15(11)21(19,20)18-7-6-14(17)10-18/h8-9,14H,6-7,10H2,1-5H3
InChIKeyPVFBESXXWHUKJO-UHFFFAOYSA-N
XLogP3.33
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.44
LogP ≤ 53.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(4-tert-butyl-2,6-dimethylphenyl)sulfonyl-3-fluoropyrrolidine?
The IUPAC name of 1-(4-tert-butyl-2,6-dimethylphenyl)sulfonyl-3-fluoropyrrolidine (CID 58382858) is 1-(4-tert-butyl-2,6-dimethylphenyl)sulfonyl-3-fluoropyrrolidine.
What is the SMILES notation for 1-(4-tert-butyl-2,6-dimethylphenyl)sulfonyl-3-fluoropyrrolidine?
The canonical SMILES for 1-(4-tert-butyl-2,6-dimethylphenyl)sulfonyl-3-fluoropyrrolidine is Cc1cc(C(C)(C)C)cc(C)c1S(=O)(=O)N1CCC(F)C1.
What is the InChIKey of 1-(4-tert-butyl-2,6-dimethylphenyl)sulfonyl-3-fluoropyrrolidine?
The InChIKey is PVFBESXXWHUKJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24FNO2S/c1-11-8-13(16(3,4)5)9-12(2)15(11)21(19,20)18-7-6-14(17)10-18/h8-9,14H,6-7,10H2,1-5H3.
What are the key properties of 1-(4-tert-butyl-2,6-dimethylphenyl)sulfonyl-3-fluoropyrrolidine?
1-(4-tert-butyl-2,6-dimethylphenyl)sulfonyl-3-fluoropyrrolidine has a molecular weight of 313.44 g/mol, XLogP of 3.33, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-tert-butyl-2,6-dimethylphenyl)sulfonyl-3-fluoropyrrolidine is sourced from PubChem (CID 58382858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).