methyl 5-chlorosulfonyl-1,3-dimethylpyrrole-2-carboxylate

C8H10ClNO4S — CID 83825436

IUPACmethyl 5-chlorosulfonyl-1,3-dimethylpyrrole-2-carboxylate
SMILESCOC(=O)c1c(C)cc(S(=O)(=O)Cl)n1C
InChIInChI=1S/C8H10ClNO4S/c1-5-4-6(15(9,12)13)10(2)7(5)8(11)14-3/h4H,1-3H3
InChIKeyOPLCDPTUTXFQEH-UHFFFAOYSA-N
MW251.69 g/mol
LogP1.05
Rot. Bonds2

About methyl 5-chlorosulfonyl-1,3-dimethylpyrrole-2-carboxylate

methyl 5-chlorosulfonyl-1,3-dimethylpyrrole-2-carboxylate (PubChem CID 83825436) has the molecular formula C8H10ClNO4S and a molecular weight of 251.69 g/mol. Its IUPAC name is methyl 5-chlorosulfonyl-1,3-dimethylpyrrole-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-chlorosulfonyl-1,3-dimethylpyrrole-2-carboxylate
PubChem CID83825436
Molecular FormulaC8H10ClNO4S
Molecular Weight251.69 g/mol
Exact Mass251.00
IUPAC Namemethyl 5-chlorosulfonyl-1,3-dimethylpyrrole-2-carboxylate
SMILESCOC(=O)c1c(C)cc(S(=O)(=O)Cl)n1C
InChIInChI=1S/C8H10ClNO4S/c1-5-4-6(15(9,12)13)10(2)7(5)8(11)14-3/h4H,1-3H3
InChIKeyOPLCDPTUTXFQEH-UHFFFAOYSA-N
XLogP1.05
TPSA65.37 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.69
LogP ≤ 51.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 4-chlorosulfonyl-1,5-dimethylpyrrole-2-carboxylate
CID 83488420
methyl 5-(1-aminopropan-2-yl)-1,3-dimethylpyrrole-2-carboxylate
CID 112713844
5-methoxycarbonyl-1,3-dimethylpyrrole-2-carboxylic acid
CID 13179844
methyl 5-chlorosulfonyl-2,4-dimethylbenzoate
CID 43436743
methyl 4-chlorosulfonyl-2-methylbenzoate
CID 54594899
methyl 5-chlorosulfonyl-2,3-dimethylbenzoate
CID 43436740
methyl 1-(2-hydroxyethyl)-3,5-dimethylpyrrole-2-carboxylate
CID 112709807
methyl 5-chlorosulfonyl-4-methylthiophene-2-carboxylate;methyl 4-methyl-5-sulfamoylthiophene-2-carboxylate
CID 158539883
methyl 5-chlorosulfonyl-2-hydroxy-3-methylbenzoate
CID 87968213
methyl 2-chlorosulfonyl-4-fluoro-5-methylbenzoate
CID 104668063
methyl 3,5-dimethyl-1-(2-oxopropyl)pyrrole-2-carboxylate
CID 112710159
methyl 3-chloro-4-chlorosulfonyl-1-propan-2-ylpyrrole-2-carboxylate
CID 121294870

Frequently Asked Questions

What is the IUPAC name of methyl 5-chlorosulfonyl-1,3-dimethylpyrrole-2-carboxylate?
The IUPAC name of methyl 5-chlorosulfonyl-1,3-dimethylpyrrole-2-carboxylate (CID 83825436) is methyl 5-chlorosulfonyl-1,3-dimethylpyrrole-2-carboxylate.
What is the SMILES notation for methyl 5-chlorosulfonyl-1,3-dimethylpyrrole-2-carboxylate?
The canonical SMILES for methyl 5-chlorosulfonyl-1,3-dimethylpyrrole-2-carboxylate is COC(=O)c1c(C)cc(S(=O)(=O)Cl)n1C.
What is the InChIKey of methyl 5-chlorosulfonyl-1,3-dimethylpyrrole-2-carboxylate?
The InChIKey is OPLCDPTUTXFQEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10ClNO4S/c1-5-4-6(15(9,12)13)10(2)7(5)8(11)14-3/h4H,1-3H3.
What are the key properties of methyl 5-chlorosulfonyl-1,3-dimethylpyrrole-2-carboxylate?
methyl 5-chlorosulfonyl-1,3-dimethylpyrrole-2-carboxylate has a molecular weight of 251.69 g/mol, XLogP of 1.05, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-chlorosulfonyl-1,3-dimethylpyrrole-2-carboxylate is sourced from PubChem (CID 83825436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).