3,4-ditert-butyl-1-(4-methylphenyl)sulfonylpyrrole

C19H27NO2S — CID 10958557

IUPAC3,4-ditert-butyl-1-(4-methylphenyl)sulfonylpyrrole
SMILESCc1ccc(S(=O)(=O)n2cc(C(C)(C)C)c(C(C)(C)C)c2)cc1
InChIInChI=1S/C19H27NO2S/c1-14-8-10-15(11-9-14)23(21,22)20-12-16(18(2,3)4)17(13-20)19(5,6)7/h8-13H,1-7H3
InChIKeyFJDPEBWRZGRGSA-UHFFFAOYSA-N
MW333.50 g/mol
LogP4.63
Rot. Bonds2

About 3,4-ditert-butyl-1-(4-methylphenyl)sulfonylpyrrole

3,4-ditert-butyl-1-(4-methylphenyl)sulfonylpyrrole (PubChem CID 10958557) has the molecular formula C19H27NO2S and a molecular weight of 333.50 g/mol. Its IUPAC name is 3,4-ditert-butyl-1-(4-methylphenyl)sulfonylpyrrole.

Molecular Properties

Compound Name3,4-ditert-butyl-1-(4-methylphenyl)sulfonylpyrrole
PubChem CID10958557
Molecular FormulaC19H27NO2S
Molecular Weight333.50 g/mol
Exact Mass333.18
IUPAC Name3,4-ditert-butyl-1-(4-methylphenyl)sulfonylpyrrole
SMILESCc1ccc(S(=O)(=O)n2cc(C(C)(C)C)c(C(C)(C)C)c2)cc1
InChIInChI=1S/C19H27NO2S/c1-14-8-10-15(11-9-14)23(21,22)20-12-16(18(2,3)4)17(13-20)19(5,6)7/h8-13H,1-7H3
InChIKeyFJDPEBWRZGRGSA-UHFFFAOYSA-N
XLogP4.63
TPSA39.07 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.50
LogP ≤ 54.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3,4-ditert-butyl-1-(4-methylphenyl)sulfonylpyrrole?
The IUPAC name of 3,4-ditert-butyl-1-(4-methylphenyl)sulfonylpyrrole (CID 10958557) is 3,4-ditert-butyl-1-(4-methylphenyl)sulfonylpyrrole.
What is the SMILES notation for 3,4-ditert-butyl-1-(4-methylphenyl)sulfonylpyrrole?
The canonical SMILES for 3,4-ditert-butyl-1-(4-methylphenyl)sulfonylpyrrole is Cc1ccc(S(=O)(=O)n2cc(C(C)(C)C)c(C(C)(C)C)c2)cc1.
What is the InChIKey of 3,4-ditert-butyl-1-(4-methylphenyl)sulfonylpyrrole?
The InChIKey is FJDPEBWRZGRGSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27NO2S/c1-14-8-10-15(11-9-14)23(21,22)20-12-16(18(2,3)4)17(13-20)19(5,6)7/h8-13H,1-7H3.
What are the key properties of 3,4-ditert-butyl-1-(4-methylphenyl)sulfonylpyrrole?
3,4-ditert-butyl-1-(4-methylphenyl)sulfonylpyrrole has a molecular weight of 333.50 g/mol, XLogP of 4.63, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-ditert-butyl-1-(4-methylphenyl)sulfonylpyrrole is sourced from PubChem (CID 10958557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).