methyl 4-chlorosulfonyl-1H-pyrrole-2-carboxylate

C6H6ClNO4S — CID 54595773

IUPACmethyl 4-chlorosulfonyl-1H-pyrrole-2-carboxylate
SMILESCOC(=O)c1cc(S(=O)(=O)Cl)c[nH]1
InChIInChI=1S/C6H6ClNO4S/c1-12-6(9)5-2-4(3-8-5)13(7,10)11/h2-3,8H,1H3
InChIKeyGDVGLPMJTJGVHQ-UHFFFAOYSA-N
MW223.64 g/mol
LogP0.73
Rot. Bonds2

About methyl 4-chlorosulfonyl-1H-pyrrole-2-carboxylate

methyl 4-chlorosulfonyl-1H-pyrrole-2-carboxylate (PubChem CID 54595773) has the molecular formula C6H6ClNO4S and a molecular weight of 223.64 g/mol. Its IUPAC name is methyl 4-chlorosulfonyl-1H-pyrrole-2-carboxylate.

Molecular Properties

Compound Namemethyl 4-chlorosulfonyl-1H-pyrrole-2-carboxylate
PubChem CID54595773
Molecular FormulaC6H6ClNO4S
Molecular Weight223.64 g/mol
Exact Mass222.97
IUPAC Namemethyl 4-chlorosulfonyl-1H-pyrrole-2-carboxylate
SMILESCOC(=O)c1cc(S(=O)(=O)Cl)c[nH]1
InChIInChI=1S/C6H6ClNO4S/c1-12-6(9)5-2-4(3-8-5)13(7,10)11/h2-3,8H,1H3
InChIKeyGDVGLPMJTJGVHQ-UHFFFAOYSA-N
XLogP0.73
TPSA76.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.64
LogP ≤ 50.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

Pyrrole-2-Carboxylate
CID 3330246
Ethyl 1H-pyrrole-2-carboxylate
CID 255670
Methyl pyrrole-2-carboxylate
CID 136930
Methyl 4-chloro-1H-pyrrole-2-carboxylate
CID 11829727
Methyl 4-bromo-1H-pyrrole-2-carboxylate
CID 2763594
Ethyl 1-methyl-4-(1-pyrrolidinylsulfonyl)-1H-pyrrole-2-carboxylate
CID 6623801
methyl 4-piperidin-1-ylsulfonyl-1H-pyrrole-2-carboxylate
CID 6625945
Methyl 4-(cyclohexylsulfamoyl)-1-methylpyrrole-2-carboxylate
CID 22515634
Ethyl 1-methyl-4-(morpholine-4-sulfonyl)-1H-pyrrole-2-carboxylate
CID 22515810
methyl 4-[(5-methyl-2-pyridinyl)sulfamoyl]-1H-pyrrole-2-carboxylate
CID 22551846
Methyl 4-{[(thiophen-2-YL)methyl]sulfamoyl}-1H-pyrrole-2-carboxylate
CID 22552063
methyl 4-fluoro-1H-pyrrole-2-carboxylate
CID 45089983

Frequently Asked Questions

What is the IUPAC name of methyl 4-chlorosulfonyl-1H-pyrrole-2-carboxylate?
The IUPAC name of methyl 4-chlorosulfonyl-1H-pyrrole-2-carboxylate (CID 54595773) is methyl 4-chlorosulfonyl-1H-pyrrole-2-carboxylate.
What is the SMILES notation for methyl 4-chlorosulfonyl-1H-pyrrole-2-carboxylate?
The canonical SMILES for methyl 4-chlorosulfonyl-1H-pyrrole-2-carboxylate is COC(=O)c1cc(S(=O)(=O)Cl)c[nH]1.
What is the InChIKey of methyl 4-chlorosulfonyl-1H-pyrrole-2-carboxylate?
The InChIKey is GDVGLPMJTJGVHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6ClNO4S/c1-12-6(9)5-2-4(3-8-5)13(7,10)11/h2-3,8H,1H3.
What are the key properties of methyl 4-chlorosulfonyl-1H-pyrrole-2-carboxylate?
methyl 4-chlorosulfonyl-1H-pyrrole-2-carboxylate has a molecular weight of 223.64 g/mol, XLogP of 0.73, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-chlorosulfonyl-1H-pyrrole-2-carboxylate is sourced from PubChem (CID 54595773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).