ethyl 4-chlorosulfonyl-1-propylpyrrole-2-carboxylate

C10H14ClNO4S — CID 114611653

IUPACethyl 4-chlorosulfonyl-1-propylpyrrole-2-carboxylate
SMILESCCCn1cc(S(=O)(=O)Cl)cc1C(=O)OCC
InChIInChI=1S/C10H14ClNO4S/c1-3-5-12-7-8(17(11,14)15)6-9(12)10(13)16-4-2/h6-7H,3-5H2,1-2H3
InChIKeyDQJCGSRIMUPEBU-UHFFFAOYSA-N
MW279.75 g/mol
LogP2.00
Rot. Bonds5

About ethyl 4-chlorosulfonyl-1-propylpyrrole-2-carboxylate

ethyl 4-chlorosulfonyl-1-propylpyrrole-2-carboxylate (PubChem CID 114611653) has the molecular formula C10H14ClNO4S and a molecular weight of 279.75 g/mol. Its IUPAC name is ethyl 4-chlorosulfonyl-1-propylpyrrole-2-carboxylate.

Molecular Properties

Compound Nameethyl 4-chlorosulfonyl-1-propylpyrrole-2-carboxylate
PubChem CID114611653
Molecular FormulaC10H14ClNO4S
Molecular Weight279.75 g/mol
Exact Mass279.03
IUPAC Nameethyl 4-chlorosulfonyl-1-propylpyrrole-2-carboxylate
SMILESCCCn1cc(S(=O)(=O)Cl)cc1C(=O)OCC
InChIInChI=1S/C10H14ClNO4S/c1-3-5-12-7-8(17(11,14)15)6-9(12)10(13)16-4-2/h6-7H,3-5H2,1-2H3
InChIKeyDQJCGSRIMUPEBU-UHFFFAOYSA-N
XLogP2.00
TPSA65.37 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.75
LogP ≤ 52.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

cyclopentylmethyl 4-chlorosulfonyl-1-propylpyrrole-2-carboxylate
CID 114611828
2-cyclobutylethyl 4-chlorosulfonyl-1-propylpyrrole-2-carboxylate
CID 106207038
butyl 4-chlorosulfonyl-1-(2-methoxyethyl)pyrrole-2-carboxylate
CID 114611671
5-[ethyl(methyl)carbamoyl]-1-propylpyrrole-3-sulfonyl chloride
CID 114611119
propyl 4-chlorosulfonyl-1-(2,2-difluoroethyl)pyrrole-2-carboxylate
CID 114611659
2-methylpropyl 1-propyl-4-sulfamoylpyrrole-2-carboxylate
CID 114612702
2-methylpentyl 4-chlorosulfonyl-1-ethylpyrrole-2-carboxylate
CID 103286133
3-methylbutyl 4-chlorosulfonyl-1-ethylpyrrole-2-carboxylate
CID 114611749
2-ethoxyethyl 4-chlorosulfonyl-1-methylpyrrole-2-carboxylate
CID 65396196
cyclopropylmethyl 1-propyl-4-sulfamoylpyrrole-2-carboxylate
CID 114612665
cyclopropylmethyl 4-chlorosulfonyl-1-(2-methoxyethyl)pyrrole-2-carboxylate
CID 114611702
4-methylpentyl 4-chlorosulfonyl-1-ethylpyrrole-2-carboxylate
CID 114611769

Frequently Asked Questions

What is the IUPAC name of ethyl 4-chlorosulfonyl-1-propylpyrrole-2-carboxylate?
The IUPAC name of ethyl 4-chlorosulfonyl-1-propylpyrrole-2-carboxylate (CID 114611653) is ethyl 4-chlorosulfonyl-1-propylpyrrole-2-carboxylate.
What is the SMILES notation for ethyl 4-chlorosulfonyl-1-propylpyrrole-2-carboxylate?
The canonical SMILES for ethyl 4-chlorosulfonyl-1-propylpyrrole-2-carboxylate is CCCn1cc(S(=O)(=O)Cl)cc1C(=O)OCC.
What is the InChIKey of ethyl 4-chlorosulfonyl-1-propylpyrrole-2-carboxylate?
The InChIKey is DQJCGSRIMUPEBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14ClNO4S/c1-3-5-12-7-8(17(11,14)15)6-9(12)10(13)16-4-2/h6-7H,3-5H2,1-2H3.
What are the key properties of ethyl 4-chlorosulfonyl-1-propylpyrrole-2-carboxylate?
ethyl 4-chlorosulfonyl-1-propylpyrrole-2-carboxylate has a molecular weight of 279.75 g/mol, XLogP of 2.00, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-chlorosulfonyl-1-propylpyrrole-2-carboxylate is sourced from PubChem (CID 114611653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).