ethyl 4-chlorosulfonyl-3,5-dimethyl-1H-pyrrole-2-carboxylate

C9H12ClNO4S — CID 2776544

IUPACethyl 4-chlorosulfonyl-3,5-dimethyl-1H-pyrrole-2-carboxylate
SMILESCCOC(=O)c1[nH]c(C)c(S(=O)(=O)Cl)c1C
InChIInChI=1S/C9H12ClNO4S/c1-4-15-9(12)7-5(2)8(6(3)11-7)16(10,13)14/h11H,4H2,1-3H3
InChIKeyIRBVAHDFENUACC-UHFFFAOYSA-N
MW265.72 g/mol
LogP1.74
Rot. Bonds3

About ethyl 4-chlorosulfonyl-3,5-dimethyl-1H-pyrrole-2-carboxylate

ethyl 4-chlorosulfonyl-3,5-dimethyl-1H-pyrrole-2-carboxylate (PubChem CID 2776544) has the molecular formula C9H12ClNO4S and a molecular weight of 265.72 g/mol. Its IUPAC name is ethyl 4-chlorosulfonyl-3,5-dimethyl-1H-pyrrole-2-carboxylate.

Molecular Properties

Compound Nameethyl 4-chlorosulfonyl-3,5-dimethyl-1H-pyrrole-2-carboxylate
PubChem CID2776544
Molecular FormulaC9H12ClNO4S
Molecular Weight265.72 g/mol
Exact Mass265.02
IUPAC Nameethyl 4-chlorosulfonyl-3,5-dimethyl-1H-pyrrole-2-carboxylate
SMILESCCOC(=O)c1[nH]c(C)c(S(=O)(=O)Cl)c1C
InChIInChI=1S/C9H12ClNO4S/c1-4-15-9(12)7-5(2)8(6(3)11-7)16(10,13)14/h11H,4H2,1-3H3
InChIKeyIRBVAHDFENUACC-UHFFFAOYSA-N
XLogP1.74
TPSA76.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.72
LogP ≤ 51.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-chlorosulfonyl-3,5-dimethyl-1H-pyrrole-2-carboxylate?
The IUPAC name of ethyl 4-chlorosulfonyl-3,5-dimethyl-1H-pyrrole-2-carboxylate (CID 2776544) is ethyl 4-chlorosulfonyl-3,5-dimethyl-1H-pyrrole-2-carboxylate.
What is the SMILES notation for ethyl 4-chlorosulfonyl-3,5-dimethyl-1H-pyrrole-2-carboxylate?
The canonical SMILES for ethyl 4-chlorosulfonyl-3,5-dimethyl-1H-pyrrole-2-carboxylate is CCOC(=O)c1[nH]c(C)c(S(=O)(=O)Cl)c1C.
What is the InChIKey of ethyl 4-chlorosulfonyl-3,5-dimethyl-1H-pyrrole-2-carboxylate?
The InChIKey is IRBVAHDFENUACC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12ClNO4S/c1-4-15-9(12)7-5(2)8(6(3)11-7)16(10,13)14/h11H,4H2,1-3H3.
What are the key properties of ethyl 4-chlorosulfonyl-3,5-dimethyl-1H-pyrrole-2-carboxylate?
ethyl 4-chlorosulfonyl-3,5-dimethyl-1H-pyrrole-2-carboxylate has a molecular weight of 265.72 g/mol, XLogP of 1.74, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-chlorosulfonyl-3,5-dimethyl-1H-pyrrole-2-carboxylate is sourced from PubChem (CID 2776544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).