methyl 5-chlorosulfonyl-1H-pyrrole-2-carboxylate

C6H6ClNO4S — CID 88791493

IUPACmethyl 5-chlorosulfonyl-1H-pyrrole-2-carboxylate
SMILESCOC(=O)c1ccc(S(=O)(=O)Cl)[nH]1
InChIInChI=1S/C6H6ClNO4S/c1-12-6(9)4-2-3-5(8-4)13(7,10)11/h2-3,8H,1H3
InChIKeyYPPVMLHOORADOQ-UHFFFAOYSA-N
MW223.64 g/mol
LogP0.73
Rot. Bonds2

About methyl 5-chlorosulfonyl-1H-pyrrole-2-carboxylate

methyl 5-chlorosulfonyl-1H-pyrrole-2-carboxylate (PubChem CID 88791493) has the molecular formula C6H6ClNO4S and a molecular weight of 223.64 g/mol. Its IUPAC name is methyl 5-chlorosulfonyl-1H-pyrrole-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-chlorosulfonyl-1H-pyrrole-2-carboxylate
PubChem CID88791493
Molecular FormulaC6H6ClNO4S
Molecular Weight223.64 g/mol
Exact Mass222.97
IUPAC Namemethyl 5-chlorosulfonyl-1H-pyrrole-2-carboxylate
SMILESCOC(=O)c1ccc(S(=O)(=O)Cl)[nH]1
InChIInChI=1S/C6H6ClNO4S/c1-12-6(9)4-2-3-5(8-4)13(7,10)11/h2-3,8H,1H3
InChIKeyYPPVMLHOORADOQ-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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Frequently Asked Questions

What is the IUPAC name of methyl 5-chlorosulfonyl-1H-pyrrole-2-carboxylate?
The IUPAC name of methyl 5-chlorosulfonyl-1H-pyrrole-2-carboxylate (CID 88791493) is methyl 5-chlorosulfonyl-1H-pyrrole-2-carboxylate.
What is the SMILES notation for methyl 5-chlorosulfonyl-1H-pyrrole-2-carboxylate?
The canonical SMILES for methyl 5-chlorosulfonyl-1H-pyrrole-2-carboxylate is COC(=O)c1ccc(S(=O)(=O)Cl)[nH]1.
What is the InChIKey of methyl 5-chlorosulfonyl-1H-pyrrole-2-carboxylate?
The InChIKey is YPPVMLHOORADOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6ClNO4S/c1-12-6(9)4-2-3-5(8-4)13(7,10)11/h2-3,8H,1H3.
What are the key properties of methyl 5-chlorosulfonyl-1H-pyrrole-2-carboxylate?
methyl 5-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 5-chlorosulfonyl-1H-pyrrole-2-carboxylate is sourced from PubChem (CID 88791493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).