4-methylpentyl 4-chlorosulfonyl-1-ethylpyrrole-2-carboxylate

C13H20ClNO4S — CID 114611769

IUPAC4-methylpentyl 4-chlorosulfonyl-1-ethylpyrrole-2-carboxylate
SMILESCCn1cc(S(=O)(=O)Cl)cc1C(=O)OCCCC(C)C
InChIInChI=1S/C13H20ClNO4S/c1-4-15-9-11(20(14,17)18)8-12(15)13(16)19-7-5-6-10(2)3/h8-10H,4-7H2,1-3H3
InChIKeySJZBBFYJTFGUNZ-UHFFFAOYSA-N
MW321.83 g/mol
LogP3.03
Rot. Bonds7

About 4-methylpentyl 4-chlorosulfonyl-1-ethylpyrrole-2-carboxylate

4-methylpentyl 4-chlorosulfonyl-1-ethylpyrrole-2-carboxylate (PubChem CID 114611769) has the molecular formula C13H20ClNO4S and a molecular weight of 321.83 g/mol. Its IUPAC name is 4-methylpentyl 4-chlorosulfonyl-1-ethylpyrrole-2-carboxylate.

Molecular Properties

Compound Name4-methylpentyl 4-chlorosulfonyl-1-ethylpyrrole-2-carboxylate
PubChem CID114611769
Molecular FormulaC13H20ClNO4S
Molecular Weight321.83 g/mol
Exact Mass321.08
IUPAC Name4-methylpentyl 4-chlorosulfonyl-1-ethylpyrrole-2-carboxylate
SMILESCCn1cc(S(=O)(=O)Cl)cc1C(=O)OCCCC(C)C
InChIInChI=1S/C13H20ClNO4S/c1-4-15-9-11(20(14,17)18)8-12(15)13(16)19-7-5-6-10(2)3/h8-10H,4-7H2,1-3H3
InChIKeySJZBBFYJTFGUNZ-UHFFFAOYSA-N
XLogP3.03
TPSA65.37 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.83
LogP ≤ 53.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-methylbutyl 4-chlorosulfonyl-1-ethylpyrrole-2-carboxylate
CID 114611749
4-methylpentyl 4-amino-1-ethylpyrrole-2-carboxylate
CID 61310258
2-methylpentyl 4-chlorosulfonyl-1-ethylpyrrole-2-carboxylate
CID 103286133
4-methylpentyl 1-propyl-4-sulfamoylpyrrole-2-carboxylate
CID 114612732
3-methylbutan-2-yl 4-chlorosulfonyl-1-ethylpyrrole-2-carboxylate
CID 114611837
3-methylbutyl 4-chlorosulfonyl-1-methylpyrrole-2-carboxylate
CID 65396394
butyl 4-chlorosulfonyl-1-(2-methoxyethyl)pyrrole-2-carboxylate
CID 114611671
propyl 4-chlorosulfonyl-1-(2,2-difluoroethyl)pyrrole-2-carboxylate
CID 114611659
cyclohexylmethyl 4-chlorosulfonyl-1-ethylpyrrole-2-carboxylate
CID 114611798
ethyl 4-chlorosulfonyl-1-propylpyrrole-2-carboxylate
CID 114611653
4-methylpentyl 3-chloro-5-chlorosulfonylbenzoate
CID 65373927
4-methylpentyl 2,3-dichloro-5-chlorosulfonylbenzoate
CID 65373540

Frequently Asked Questions

What is the IUPAC name of 4-methylpentyl 4-chlorosulfonyl-1-ethylpyrrole-2-carboxylate?
The IUPAC name of 4-methylpentyl 4-chlorosulfonyl-1-ethylpyrrole-2-carboxylate (CID 114611769) is 4-methylpentyl 4-chlorosulfonyl-1-ethylpyrrole-2-carboxylate.
What is the SMILES notation for 4-methylpentyl 4-chlorosulfonyl-1-ethylpyrrole-2-carboxylate?
The canonical SMILES for 4-methylpentyl 4-chlorosulfonyl-1-ethylpyrrole-2-carboxylate is CCn1cc(S(=O)(=O)Cl)cc1C(=O)OCCCC(C)C.
What is the InChIKey of 4-methylpentyl 4-chlorosulfonyl-1-ethylpyrrole-2-carboxylate?
The InChIKey is SJZBBFYJTFGUNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20ClNO4S/c1-4-15-9-11(20(14,17)18)8-12(15)13(16)19-7-5-6-10(2)3/h8-10H,4-7H2,1-3H3.
What are the key properties of 4-methylpentyl 4-chlorosulfonyl-1-ethylpyrrole-2-carboxylate?
4-methylpentyl 4-chlorosulfonyl-1-ethylpyrrole-2-carboxylate has a molecular weight of 321.83 g/mol, XLogP of 3.03, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylpentyl 4-chlorosulfonyl-1-ethylpyrrole-2-carboxylate is sourced from PubChem (CID 114611769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).