methyl 3-chloro-4-chlorosulfonyl-1-propan-2-ylpyrrole-2-carboxylate

C9H11Cl2NO4S — CID 121294870

IUPACmethyl 3-chloro-4-chlorosulfonyl-1-propan-2-ylpyrrole-2-carboxylate
SMILESCOC(=O)c1c(Cl)c(S(=O)(=O)Cl)cn1C(C)C
InChIInChI=1S/C9H11Cl2NO4S/c1-5(2)12-4-6(17(11,14)15)7(10)8(12)9(13)16-3/h4-5H,1-3H3
InChIKeyJFDLVJXOGLVJON-UHFFFAOYSA-N
MW300.16 g/mol
LogP2.44
Rot. Bonds3

About methyl 3-chloro-4-chlorosulfonyl-1-propan-2-ylpyrrole-2-carboxylate

methyl 3-chloro-4-chlorosulfonyl-1-propan-2-ylpyrrole-2-carboxylate (PubChem CID 121294870) has the molecular formula C9H11Cl2NO4S and a molecular weight of 300.16 g/mol. Its IUPAC name is methyl 3-chloro-4-chlorosulfonyl-1-propan-2-ylpyrrole-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-chloro-4-chlorosulfonyl-1-propan-2-ylpyrrole-2-carboxylate
PubChem CID121294870
Molecular FormulaC9H11Cl2NO4S
Molecular Weight300.16 g/mol
Exact Mass298.98
IUPAC Namemethyl 3-chloro-4-chlorosulfonyl-1-propan-2-ylpyrrole-2-carboxylate
SMILESCOC(=O)c1c(Cl)c(S(=O)(=O)Cl)cn1C(C)C
InChIInChI=1S/C9H11Cl2NO4S/c1-5(2)12-4-6(17(11,14)15)7(10)8(12)9(13)16-3/h4-5H,1-3H3
InChIKeyJFDLVJXOGLVJON-UHFFFAOYSA-N
XLogP2.44
TPSA65.37 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.16
LogP ≤ 52.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 3-chloro-1-methyl-4-[[(2R)-1,1,1-trifluoropropan-2-yl]sulfamoyl]pyrrole-2-carboxylate
CID 118295499
methyl 4-[[(2R)-butan-2-yl]sulfamoyl]-3-chloro-1-methylpyrrole-2-carboxylate
CID 121294803
methyl 3-chloro-4-[(3,3-difluoro-1-methylcyclobutyl)sulfamoyl]-1-methylpyrrole-2-carboxylate
CID 118295547
methyl 3-chloro-4-chlorosulfonylthiophene-2-carboxylate
CID 166081388
methyl 2,5-dichloro-3-chlorosulfonylbenzoate
CID 43436756
methyl 5-chlorosulfonyl-2,4-dimethylbenzoate
CID 43436743
ethyl 3-chloro-4-chlorosulfonyl-1-methylpyrrole-2-carboxylate;ethyl 3-chloro-1-methyl-4-sulfamoylpyrrole-2-carboxylate;methane
CID 158210903
methyl 3-chlorosulfonyl-4-methylsulfanylbenzoate
CID 89176261
methyl 4-chloro-3-chlorosulfonylbenzoate
CID 18071846
methyl 3-bromo-1-methyl-4-[[(2R)-1,1,1-trifluoropropan-2-yl]sulfamoyl]pyrrole-2-carboxylate
CID 121294844
methyl 3-bromo-4-(but-3-en-2-ylsulfamoyl)-1-methylpyrrole-2-carboxylate
CID 140762726
methyl 4-chlorosulfonyl-1,5-dimethylpyrrole-2-carboxylate
CID 83488420

Frequently Asked Questions

What is the IUPAC name of methyl 3-chloro-4-chlorosulfonyl-1-propan-2-ylpyrrole-2-carboxylate?
The IUPAC name of methyl 3-chloro-4-chlorosulfonyl-1-propan-2-ylpyrrole-2-carboxylate (CID 121294870) is methyl 3-chloro-4-chlorosulfonyl-1-propan-2-ylpyrrole-2-carboxylate.
What is the SMILES notation for methyl 3-chloro-4-chlorosulfonyl-1-propan-2-ylpyrrole-2-carboxylate?
The canonical SMILES for methyl 3-chloro-4-chlorosulfonyl-1-propan-2-ylpyrrole-2-carboxylate is COC(=O)c1c(Cl)c(S(=O)(=O)Cl)cn1C(C)C.
What is the InChIKey of methyl 3-chloro-4-chlorosulfonyl-1-propan-2-ylpyrrole-2-carboxylate?
The InChIKey is JFDLVJXOGLVJON-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11Cl2NO4S/c1-5(2)12-4-6(17(11,14)15)7(10)8(12)9(13)16-3/h4-5H,1-3H3.
What are the key properties of methyl 3-chloro-4-chlorosulfonyl-1-propan-2-ylpyrrole-2-carboxylate?
methyl 3-chloro-4-chlorosulfonyl-1-propan-2-ylpyrrole-2-carboxylate has a molecular weight of 300.16 g/mol, XLogP of 2.44, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-chloro-4-chlorosulfonyl-1-propan-2-ylpyrrole-2-carboxylate is sourced from PubChem (CID 121294870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).