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

C13H20ClNO4S — CID 103286133

IUPAC2-methylpentyl 4-chlorosulfonyl-1-ethylpyrrole-2-carboxylate
SMILESCCCC(C)COC(=O)c1cc(S(=O)(=O)Cl)cn1CC
InChIInChI=1S/C13H20ClNO4S/c1-4-6-10(3)9-19-13(16)12-7-11(20(14,17)18)8-15(12)5-2/h7-8,10H,4-6,9H2,1-3H3
InChIKeyJYNVPOJZOWCSSF-UHFFFAOYSA-N
MW321.83 g/mol
LogP3.03
Rot. Bonds7

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

2-methylpentyl 4-chlorosulfonyl-1-ethylpyrrole-2-carboxylate (PubChem CID 103286133) has the molecular formula C13H20ClNO4S and a molecular weight of 321.83 g/mol. Its IUPAC name is 2-methylpentyl 4-chlorosulfonyl-1-ethylpyrrole-2-carboxylate.

Molecular Properties

Compound Name2-methylpentyl 4-chlorosulfonyl-1-ethylpyrrole-2-carboxylate
PubChem CID103286133
Molecular FormulaC13H20ClNO4S
Molecular Weight321.83 g/mol
Exact Mass321.08
IUPAC Name2-methylpentyl 4-chlorosulfonyl-1-ethylpyrrole-2-carboxylate
SMILESCCCC(C)COC(=O)c1cc(S(=O)(=O)Cl)cn1CC
InChIInChI=1S/C13H20ClNO4S/c1-4-6-10(3)9-19-13(16)12-7-11(20(14,17)18)8-15(12)5-2/h7-8,10H,4-6,9H2,1-3H3
InChIKeyJYNVPOJZOWCSSF-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

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Frequently Asked Questions

What is the IUPAC name of 2-methylpentyl 4-chlorosulfonyl-1-ethylpyrrole-2-carboxylate?
The IUPAC name of 2-methylpentyl 4-chlorosulfonyl-1-ethylpyrrole-2-carboxylate (CID 103286133) is 2-methylpentyl 4-chlorosulfonyl-1-ethylpyrrole-2-carboxylate.
What is the SMILES notation for 2-methylpentyl 4-chlorosulfonyl-1-ethylpyrrole-2-carboxylate?
The canonical SMILES for 2-methylpentyl 4-chlorosulfonyl-1-ethylpyrrole-2-carboxylate is CCCC(C)COC(=O)c1cc(S(=O)(=O)Cl)cn1CC.
What is the InChIKey of 2-methylpentyl 4-chlorosulfonyl-1-ethylpyrrole-2-carboxylate?
The InChIKey is JYNVPOJZOWCSSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20ClNO4S/c1-4-6-10(3)9-19-13(16)12-7-11(20(14,17)18)8-15(12)5-2/h7-8,10H,4-6,9H2,1-3H3.
What are the key properties of 2-methylpentyl 4-chlorosulfonyl-1-ethylpyrrole-2-carboxylate?
2-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 2-methylpentyl 4-chlorosulfonyl-1-ethylpyrrole-2-carboxylate is sourced from PubChem (CID 103286133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).