1-tert-butylsulfonyl-4-[3-(4-fluorophenyl)sulfonyl-3-methylbutyl]benzene

C21H27FO4S2 — CID 167146323

IUPAC1-tert-butylsulfonyl-4-[3-(4-fluorophenyl)sulfonyl-3-methylbutyl]benzene
SMILESCC(C)(C)S(=O)(=O)c1ccc(CCC(C)(C)S(=O)(=O)c2ccc(F)cc2)cc1
InChIInChI=1S/C21H27FO4S2/c1-20(2,3)27(23,24)18-10-6-16(7-11-18)14-15-21(4,5)28(25,26)19-12-8-17(22)9-13-19/h6-13H,14-15H2,1-5H3
InChIKeyZXYHDTVLXKDHAT-UHFFFAOYSA-N
MW426.58 g/mol
LogP4.58
Rot. Bonds6

About 1-tert-butylsulfonyl-4-[3-(4-fluorophenyl)sulfonyl-3-methylbutyl]benzene

1-tert-butylsulfonyl-4-[3-(4-fluorophenyl)sulfonyl-3-methylbutyl]benzene (PubChem CID 167146323) has the molecular formula C21H27FO4S2 and a molecular weight of 426.58 g/mol. Its IUPAC name is 1-tert-butylsulfonyl-4-[3-(4-fluorophenyl)sulfonyl-3-methylbutyl]benzene.

Molecular Properties

Compound Name1-tert-butylsulfonyl-4-[3-(4-fluorophenyl)sulfonyl-3-methylbutyl]benzene
PubChem CID167146323
Molecular FormulaC21H27FO4S2
Molecular Weight426.58 g/mol
Exact Mass426.13
IUPAC Name1-tert-butylsulfonyl-4-[3-(4-fluorophenyl)sulfonyl-3-methylbutyl]benzene
SMILESCC(C)(C)S(=O)(=O)c1ccc(CCC(C)(C)S(=O)(=O)c2ccc(F)cc2)cc1
InChIInChI=1S/C21H27FO4S2/c1-20(2,3)27(23,24)18-10-6-16(7-11-18)14-15-21(4,5)28(25,26)19-12-8-17(22)9-13-19/h6-13H,14-15H2,1-5H3
InChIKeyZXYHDTVLXKDHAT-UHFFFAOYSA-N
XLogP4.58
TPSA68.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.58
LogP ≤ 54.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-tert-butylsulfonyl-4-[3-(4-fluorophenyl)sulfonyl-3-methylbutyl]benzene?
The IUPAC name of 1-tert-butylsulfonyl-4-[3-(4-fluorophenyl)sulfonyl-3-methylbutyl]benzene (CID 167146323) is 1-tert-butylsulfonyl-4-[3-(4-fluorophenyl)sulfonyl-3-methylbutyl]benzene.
What is the SMILES notation for 1-tert-butylsulfonyl-4-[3-(4-fluorophenyl)sulfonyl-3-methylbutyl]benzene?
The canonical SMILES for 1-tert-butylsulfonyl-4-[3-(4-fluorophenyl)sulfonyl-3-methylbutyl]benzene is CC(C)(C)S(=O)(=O)c1ccc(CCC(C)(C)S(=O)(=O)c2ccc(F)cc2)cc1.
What is the InChIKey of 1-tert-butylsulfonyl-4-[3-(4-fluorophenyl)sulfonyl-3-methylbutyl]benzene?
The InChIKey is ZXYHDTVLXKDHAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27FO4S2/c1-20(2,3)27(23,24)18-10-6-16(7-11-18)14-15-21(4,5)28(25,26)19-12-8-17(22)9-13-19/h6-13H,14-15H2,1-5H3.
What are the key properties of 1-tert-butylsulfonyl-4-[3-(4-fluorophenyl)sulfonyl-3-methylbutyl]benzene?
1-tert-butylsulfonyl-4-[3-(4-fluorophenyl)sulfonyl-3-methylbutyl]benzene has a molecular weight of 426.58 g/mol, XLogP of 4.58, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butylsulfonyl-4-[3-(4-fluorophenyl)sulfonyl-3-methylbutyl]benzene is sourced from PubChem (CID 167146323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).