1-propan-2-ylsulfonylpyrrole-2-carboxylic acid

C8H11NO4S — CID 83640701

IUPAC1-propan-2-ylsulfonylpyrrole-2-carboxylic acid
SMILESCC(C)S(=O)(=O)n1cccc1C(=O)O
InChIInChI=1S/C8H11NO4S/c1-6(2)14(12,13)9-5-3-4-7(9)8(10)11/h3-6H,1-2H3,(H,10,11)
InChIKeyZRXJVKIMZYWREU-UHFFFAOYSA-N
MW217.25 g/mol
LogP0.77
Rot. Bonds3

About 1-propan-2-ylsulfonylpyrrole-2-carboxylic acid

1-propan-2-ylsulfonylpyrrole-2-carboxylic acid (PubChem CID 83640701) has the molecular formula C8H11NO4S and a molecular weight of 217.25 g/mol. Its IUPAC name is 1-propan-2-ylsulfonylpyrrole-2-carboxylic acid.

Molecular Properties

Compound Name1-propan-2-ylsulfonylpyrrole-2-carboxylic acid
PubChem CID83640701
Molecular FormulaC8H11NO4S
Molecular Weight217.25 g/mol
Exact Mass217.04
IUPAC Name1-propan-2-ylsulfonylpyrrole-2-carboxylic acid
SMILESCC(C)S(=O)(=O)n1cccc1C(=O)O
InChIInChI=1S/C8H11NO4S/c1-6(2)14(12,13)9-5-3-4-7(9)8(10)11/h3-6H,1-2H3,(H,10,11)
InChIKeyZRXJVKIMZYWREU-UHFFFAOYSA-N
XLogP0.77
TPSA76.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.25
LogP ≤ 50.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

Pyrrole-2-Carboxylic Acid
CID 12473
1-Phenylpyrrole-2-carboxylic acid
CID 227455
1-Methyl-2-pyrrolecarboxylic acid
CID 81453
1-methyl-4-(pyrrolidine-1-sulfonyl)-1H-pyrrole-2-carboxylic acid
CID 8899665
5-Methanesulfonamidopyridine-2-carboxylic acid
CID 5278288
1-methyl-4-(morpholine-4-sulfonyl)-1H-pyrrole-2-carboxylic acid
CID 8899740
1-Methyl-5-sulphamoyl-1H-pyrrole-2-carboxylic acid
CID 2743018
4-(1-Pyrrolidinylsulfonyl)-1H-pyrrole-2-carboxylic acid
CID 7131113
5-(Butylsulfonylamino)pyridine-2-carboxylic acid
CID 12640222
1-Vinyl-1H-pyrrole-2-carboxylic acid
CID 586189
2-[2-(methoxycarbonyl)-1H-pyrrol-1-yl]acetic acid
CID 12459362
1-ethyl-1H-pyrrole-2-carboxylic acid
CID 15442598

Frequently Asked Questions

What is the IUPAC name of 1-propan-2-ylsulfonylpyrrole-2-carboxylic acid?
The IUPAC name of 1-propan-2-ylsulfonylpyrrole-2-carboxylic acid (CID 83640701) is 1-propan-2-ylsulfonylpyrrole-2-carboxylic acid.
What is the SMILES notation for 1-propan-2-ylsulfonylpyrrole-2-carboxylic acid?
The canonical SMILES for 1-propan-2-ylsulfonylpyrrole-2-carboxylic acid is CC(C)S(=O)(=O)n1cccc1C(=O)O.
What is the InChIKey of 1-propan-2-ylsulfonylpyrrole-2-carboxylic acid?
The InChIKey is ZRXJVKIMZYWREU-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11NO4S/c1-6(2)14(12,13)9-5-3-4-7(9)8(10)11/h3-6H,1-2H3,(H,10,11).
What are the key properties of 1-propan-2-ylsulfonylpyrrole-2-carboxylic acid?
1-propan-2-ylsulfonylpyrrole-2-carboxylic acid has a molecular weight of 217.25 g/mol, XLogP of 0.77, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-propan-2-ylsulfonylpyrrole-2-carboxylic acid is sourced from PubChem (CID 83640701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).