3-methylbutyl 4-chlorosulfonyl-1-ethylpyrrole-2-carboxylate

C12H18ClNO4S — CID 114611749

IUPAC3-methylbutyl 4-chlorosulfonyl-1-ethylpyrrole-2-carboxylate
SMILESCCn1cc(S(=O)(=O)Cl)cc1C(=O)OCCC(C)C
InChIInChI=1S/C12H18ClNO4S/c1-4-14-8-10(19(13,16)17)7-11(14)12(15)18-6-5-9(2)3/h7-9H,4-6H2,1-3H3
InChIKeyVEFVURHMWDNRRV-UHFFFAOYSA-N
MW307.80 g/mol
LogP2.64
Rot. Bonds6

About 3-methylbutyl 4-chlorosulfonyl-1-ethylpyrrole-2-carboxylate

3-methylbutyl 4-chlorosulfonyl-1-ethylpyrrole-2-carboxylate (PubChem CID 114611749) has the molecular formula C12H18ClNO4S and a molecular weight of 307.80 g/mol. Its IUPAC name is 3-methylbutyl 4-chlorosulfonyl-1-ethylpyrrole-2-carboxylate.

Molecular Properties

Compound Name3-methylbutyl 4-chlorosulfonyl-1-ethylpyrrole-2-carboxylate
PubChem CID114611749
Molecular FormulaC12H18ClNO4S
Molecular Weight307.80 g/mol
Exact Mass307.06
IUPAC Name3-methylbutyl 4-chlorosulfonyl-1-ethylpyrrole-2-carboxylate
SMILESCCn1cc(S(=O)(=O)Cl)cc1C(=O)OCCC(C)C
InChIInChI=1S/C12H18ClNO4S/c1-4-14-8-10(19(13,16)17)7-11(14)12(15)18-6-5-9(2)3/h7-9H,4-6H2,1-3H3
InChIKeyVEFVURHMWDNRRV-UHFFFAOYSA-N
XLogP2.64
TPSA65.37 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.80
LogP ≤ 52.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

4-methylpentyl 4-chlorosulfonyl-1-ethylpyrrole-2-carboxylate
CID 114611769
3-methylbutyl 4-chlorosulfonyl-1-methylpyrrole-2-carboxylate
CID 65396394
2-methylpentyl 4-chlorosulfonyl-1-ethylpyrrole-2-carboxylate
CID 103286133
3-methylbutan-2-yl 4-chlorosulfonyl-1-ethylpyrrole-2-carboxylate
CID 114611837
propyl 4-chlorosulfonyl-1-(2,2-difluoroethyl)pyrrole-2-carboxylate
CID 114611659
3-methylbutyl 1-(2-methoxyethyl)-4-sulfamoylpyrrole-2-carboxylate
CID 114612712
cyclohexylmethyl 4-chlorosulfonyl-1-ethylpyrrole-2-carboxylate
CID 114611798
ethyl 4-chlorosulfonyl-1-propylpyrrole-2-carboxylate
CID 114611653
butyl 4-chlorosulfonyl-1-(2-methoxyethyl)pyrrole-2-carboxylate
CID 114611671
4-methylpentyl 4-amino-1-ethylpyrrole-2-carboxylate
CID 61310258
4-methylpentyl 1-propyl-4-sulfamoylpyrrole-2-carboxylate
CID 114612732
2-cyclobutylethyl 4-chlorosulfonyl-1-propylpyrrole-2-carboxylate
CID 106207038

Frequently Asked Questions

What is the IUPAC name of 3-methylbutyl 4-chlorosulfonyl-1-ethylpyrrole-2-carboxylate?
The IUPAC name of 3-methylbutyl 4-chlorosulfonyl-1-ethylpyrrole-2-carboxylate (CID 114611749) is 3-methylbutyl 4-chlorosulfonyl-1-ethylpyrrole-2-carboxylate.
What is the SMILES notation for 3-methylbutyl 4-chlorosulfonyl-1-ethylpyrrole-2-carboxylate?
The canonical SMILES for 3-methylbutyl 4-chlorosulfonyl-1-ethylpyrrole-2-carboxylate is CCn1cc(S(=O)(=O)Cl)cc1C(=O)OCCC(C)C.
What is the InChIKey of 3-methylbutyl 4-chlorosulfonyl-1-ethylpyrrole-2-carboxylate?
The InChIKey is VEFVURHMWDNRRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18ClNO4S/c1-4-14-8-10(19(13,16)17)7-11(14)12(15)18-6-5-9(2)3/h7-9H,4-6H2,1-3H3.
What are the key properties of 3-methylbutyl 4-chlorosulfonyl-1-ethylpyrrole-2-carboxylate?
3-methylbutyl 4-chlorosulfonyl-1-ethylpyrrole-2-carboxylate has a molecular weight of 307.80 g/mol, XLogP of 2.64, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylbutyl 4-chlorosulfonyl-1-ethylpyrrole-2-carboxylate is sourced from PubChem (CID 114611749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).