butyl 4-chlorosulfonyl-1-(2-methoxyethyl)pyrrole-2-carboxylate

C12H18ClNO5S — CID 114611671

IUPACbutyl 4-chlorosulfonyl-1-(2-methoxyethyl)pyrrole-2-carboxylate
SMILESCCCCOC(=O)c1cc(S(=O)(=O)Cl)cn1CCOC
InChIInChI=1S/C12H18ClNO5S/c1-3-4-6-19-12(15)11-8-10(20(13,16)17)9-14(11)5-7-18-2/h8-9H,3-7H2,1-2H3
InChIKeyUVUYIDIWDJICFX-UHFFFAOYSA-N
MW323.80 g/mol
LogP2.02
Rot. Bonds8

About butyl 4-chlorosulfonyl-1-(2-methoxyethyl)pyrrole-2-carboxylate

butyl 4-chlorosulfonyl-1-(2-methoxyethyl)pyrrole-2-carboxylate (PubChem CID 114611671) has the molecular formula C12H18ClNO5S and a molecular weight of 323.80 g/mol. Its IUPAC name is butyl 4-chlorosulfonyl-1-(2-methoxyethyl)pyrrole-2-carboxylate.

Molecular Properties

Compound Namebutyl 4-chlorosulfonyl-1-(2-methoxyethyl)pyrrole-2-carboxylate
PubChem CID114611671
Molecular FormulaC12H18ClNO5S
Molecular Weight323.80 g/mol
Exact Mass323.06
IUPAC Namebutyl 4-chlorosulfonyl-1-(2-methoxyethyl)pyrrole-2-carboxylate
SMILESCCCCOC(=O)c1cc(S(=O)(=O)Cl)cn1CCOC
InChIInChI=1S/C12H18ClNO5S/c1-3-4-6-19-12(15)11-8-10(20(13,16)17)9-14(11)5-7-18-2/h8-9H,3-7H2,1-2H3
InChIKeyUVUYIDIWDJICFX-UHFFFAOYSA-N
XLogP2.02
TPSA74.60 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.80
LogP ≤ 52.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

cyclopropylmethyl 4-chlorosulfonyl-1-(2-methoxyethyl)pyrrole-2-carboxylate
CID 114611702
ethyl 4-chlorosulfonyl-1-propylpyrrole-2-carboxylate
CID 114611653
4-methylpentyl 4-chlorosulfonyl-1-ethylpyrrole-2-carboxylate
CID 114611769
2-cyclobutylethyl 4-chlorosulfonyl-1-propylpyrrole-2-carboxylate
CID 106207038
propyl 4-chlorosulfonyl-1-(2,2-difluoroethyl)pyrrole-2-carboxylate
CID 114611659
3-methylbutyl 1-(2-methoxyethyl)-4-sulfamoylpyrrole-2-carboxylate
CID 114612712
3-methylbutyl 4-chlorosulfonyl-1-ethylpyrrole-2-carboxylate
CID 114611749
1-(2-methoxyethyl)-5-[methyl(2-methylpropyl)carbamoyl]pyrrole-3-sulfonyl chloride
CID 114611174
1-(2-methoxyethyl)-5-[(1-methylcyclopropyl)carbamoyl]pyrrole-3-sulfonyl chloride
CID 114611570
1-(2-methoxyethyl)-N-pentyl-4-sulfamoylpyrrole-2-carboxamide
CID 114611929
cyclopentylmethyl 4-chlorosulfonyl-1-propylpyrrole-2-carboxylate
CID 114611828
1-(2-methoxyethyl)-5-[(2-methylcyclopropyl)carbamoyl]pyrrole-3-sulfonyl chloride
CID 114611356

Frequently Asked Questions

What is the IUPAC name of butyl 4-chlorosulfonyl-1-(2-methoxyethyl)pyrrole-2-carboxylate?
The IUPAC name of butyl 4-chlorosulfonyl-1-(2-methoxyethyl)pyrrole-2-carboxylate (CID 114611671) is butyl 4-chlorosulfonyl-1-(2-methoxyethyl)pyrrole-2-carboxylate.
What is the SMILES notation for butyl 4-chlorosulfonyl-1-(2-methoxyethyl)pyrrole-2-carboxylate?
The canonical SMILES for butyl 4-chlorosulfonyl-1-(2-methoxyethyl)pyrrole-2-carboxylate is CCCCOC(=O)c1cc(S(=O)(=O)Cl)cn1CCOC.
What is the InChIKey of butyl 4-chlorosulfonyl-1-(2-methoxyethyl)pyrrole-2-carboxylate?
The InChIKey is UVUYIDIWDJICFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18ClNO5S/c1-3-4-6-19-12(15)11-8-10(20(13,16)17)9-14(11)5-7-18-2/h8-9H,3-7H2,1-2H3.
What are the key properties of butyl 4-chlorosulfonyl-1-(2-methoxyethyl)pyrrole-2-carboxylate?
butyl 4-chlorosulfonyl-1-(2-methoxyethyl)pyrrole-2-carboxylate has a molecular weight of 323.80 g/mol, XLogP of 2.02, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 4-chlorosulfonyl-1-(2-methoxyethyl)pyrrole-2-carboxylate is sourced from PubChem (CID 114611671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).