tert-butyl 5-bromo-1-methylsulfonylpyrrole-3-carboxylate

C10H14BrNO4S — CID 154666786

IUPACtert-butyl 5-bromo-1-methylsulfonylpyrrole-3-carboxylate
SMILESCC(C)(C)OC(=O)c1cc(Br)n(S(C)(=O)=O)c1
InChIInChI=1S/C10H14BrNO4S/c1-10(2,3)16-9(13)7-5-8(11)12(6-7)17(4,14)15/h5-6H,1-4H3
InChIKeyQXHFKFHWFCXFIU-UHFFFAOYSA-N
MW324.20 g/mol
LogP2.01
Rot. Bonds2

About tert-butyl 5-bromo-1-methylsulfonylpyrrole-3-carboxylate

tert-butyl 5-bromo-1-methylsulfonylpyrrole-3-carboxylate (PubChem CID 154666786) has the molecular formula C10H14BrNO4S and a molecular weight of 324.20 g/mol. Its IUPAC name is tert-butyl 5-bromo-1-methylsulfonylpyrrole-3-carboxylate.

Molecular Properties

Compound Nametert-butyl 5-bromo-1-methylsulfonylpyrrole-3-carboxylate
PubChem CID154666786
Molecular FormulaC10H14BrNO4S
Molecular Weight324.20 g/mol
Exact Mass322.98
IUPAC Nametert-butyl 5-bromo-1-methylsulfonylpyrrole-3-carboxylate
SMILESCC(C)(C)OC(=O)c1cc(Br)n(S(C)(=O)=O)c1
InChIInChI=1S/C10H14BrNO4S/c1-10(2,3)16-9(13)7-5-8(11)12(6-7)17(4,14)15/h5-6H,1-4H3
InChIKeyQXHFKFHWFCXFIU-UHFFFAOYSA-N
XLogP2.01
TPSA65.37 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.20
LogP ≤ 52.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-bromo-1-methylsulfonylpyrrole-3-carboxylate?
The IUPAC name of tert-butyl 5-bromo-1-methylsulfonylpyrrole-3-carboxylate (CID 154666786) is tert-butyl 5-bromo-1-methylsulfonylpyrrole-3-carboxylate.
What is the SMILES notation for tert-butyl 5-bromo-1-methylsulfonylpyrrole-3-carboxylate?
The canonical SMILES for tert-butyl 5-bromo-1-methylsulfonylpyrrole-3-carboxylate is CC(C)(C)OC(=O)c1cc(Br)n(S(C)(=O)=O)c1.
What is the InChIKey of tert-butyl 5-bromo-1-methylsulfonylpyrrole-3-carboxylate?
The InChIKey is QXHFKFHWFCXFIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14BrNO4S/c1-10(2,3)16-9(13)7-5-8(11)12(6-7)17(4,14)15/h5-6H,1-4H3.
What are the key properties of tert-butyl 5-bromo-1-methylsulfonylpyrrole-3-carboxylate?
tert-butyl 5-bromo-1-methylsulfonylpyrrole-3-carboxylate has a molecular weight of 324.20 g/mol, XLogP of 2.01, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-bromo-1-methylsulfonylpyrrole-3-carboxylate is sourced from PubChem (CID 154666786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).