5-chlorosulfonyl-1,2,4-trimethylpyrrole-3-carboxylic acid

C8H10ClNO4S — CID 83825437

IUPAC5-chlorosulfonyl-1,2,4-trimethylpyrrole-3-carboxylic acid
SMILESCc1c(C(=O)O)c(C)n(C)c1S(=O)(=O)Cl
InChIInChI=1S/C8H10ClNO4S/c1-4-6(8(11)12)5(2)10(3)7(4)15(9,13)14/h1-3H3,(H,11,12)
InChIKeyQZCCPXYCHRABQS-UHFFFAOYSA-N
MW251.69 g/mol
LogP1.27
Rot. Bonds2

About 5-chlorosulfonyl-1,2,4-trimethylpyrrole-3-carboxylic acid

5-chlorosulfonyl-1,2,4-trimethylpyrrole-3-carboxylic acid (PubChem CID 83825437) has the molecular formula C8H10ClNO4S and a molecular weight of 251.69 g/mol. Its IUPAC name is 5-chlorosulfonyl-1,2,4-trimethylpyrrole-3-carboxylic acid.

Molecular Properties

Compound Name5-chlorosulfonyl-1,2,4-trimethylpyrrole-3-carboxylic acid
PubChem CID83825437
Molecular FormulaC8H10ClNO4S
Molecular Weight251.69 g/mol
Exact Mass251.00
IUPAC Name5-chlorosulfonyl-1,2,4-trimethylpyrrole-3-carboxylic acid
SMILESCc1c(C(=O)O)c(C)n(C)c1S(=O)(=O)Cl
InChIInChI=1S/C8H10ClNO4S/c1-4-6(8(11)12)5(2)10(3)7(4)15(9,13)14/h1-3H3,(H,11,12)
InChIKeyQZCCPXYCHRABQS-UHFFFAOYSA-N
XLogP1.27
TPSA76.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.69
LogP ≤ 51.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(5-chloro-1,2,4-trimethylpyrrol-3-yl)ethanone
CID 84660360
2,3,4,5-tetrafluoro-6-methylsulfonylbenzoic acid
CID 169100072
5-bromo-2,4-dimethyl-6-oxo-1-propylpyridine-3-carboxylic acid
CID 67254490
5-bromo-3-chlorosulfonyl-2-fluoro-6-methylbenzoic acid
CID 90044742
3,5-dichloro-2,4,6-trimethylbenzoic acid
CID 82645725
1-amino-5-formyl-2,4-dimethylpyrrole-3-carboxylic acid
CID 175241603
3-chloro-1-methyl-5-sulfamoylpyrazole-4-carboxylic acid
CID 15007571
3-chlorosulfonyl-5-fluoro-4-methylbenzoic acid
CID 16775741
4-chlorosulfonyl-5-methyl-1-propylpyrazole-3-carboxylic acid
CID 98463951
sodium;1,2-dimethyl-4-oxo-6-phenylpyridine-3-carboxylic acid;hydride
CID 173391931
4-amino-5-(4-chlorophenyl)-1,2-dimethylpyrrole-3-carboxylic acid
CID 28805977
4,6-dimethyl-2-methylsulfonylpyrimidine-5-carboxylic acid
CID 68683508

Frequently Asked Questions

What is the IUPAC name of 5-chlorosulfonyl-1,2,4-trimethylpyrrole-3-carboxylic acid?
The IUPAC name of 5-chlorosulfonyl-1,2,4-trimethylpyrrole-3-carboxylic acid (CID 83825437) is 5-chlorosulfonyl-1,2,4-trimethylpyrrole-3-carboxylic acid.
What is the SMILES notation for 5-chlorosulfonyl-1,2,4-trimethylpyrrole-3-carboxylic acid?
The canonical SMILES for 5-chlorosulfonyl-1,2,4-trimethylpyrrole-3-carboxylic acid is Cc1c(C(=O)O)c(C)n(C)c1S(=O)(=O)Cl.
What is the InChIKey of 5-chlorosulfonyl-1,2,4-trimethylpyrrole-3-carboxylic acid?
The InChIKey is QZCCPXYCHRABQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10ClNO4S/c1-4-6(8(11)12)5(2)10(3)7(4)15(9,13)14/h1-3H3,(H,11,12).
What are the key properties of 5-chlorosulfonyl-1,2,4-trimethylpyrrole-3-carboxylic acid?
5-chlorosulfonyl-1,2,4-trimethylpyrrole-3-carboxylic acid has a molecular weight of 251.69 g/mol, XLogP of 1.27, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chlorosulfonyl-1,2,4-trimethylpyrrole-3-carboxylic acid is sourced from PubChem (CID 83825437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).