cyclopentylmethyl 4-chlorosulfonyl-1-methylpyrrole-2-carboxylate

C12H16ClNO4S — CID 66322738

IUPACcyclopentylmethyl 4-chlorosulfonyl-1-methylpyrrole-2-carboxylate
SMILESCn1cc(S(=O)(=O)Cl)cc1C(=O)OCC1CCCC1
InChIInChI=1S/C12H16ClNO4S/c1-14-7-10(19(13,16)17)6-11(14)12(15)18-8-9-4-2-3-5-9/h6-7,9H,2-5,8H2,1H3
InChIKeyYAOSUXFFKWBYFV-UHFFFAOYSA-N
MW305.78 g/mol
LogP2.30
Rot. Bonds4

About cyclopentylmethyl 4-chlorosulfonyl-1-methylpyrrole-2-carboxylate

cyclopentylmethyl 4-chlorosulfonyl-1-methylpyrrole-2-carboxylate (PubChem CID 66322738) has the molecular formula C12H16ClNO4S and a molecular weight of 305.78 g/mol. Its IUPAC name is cyclopentylmethyl 4-chlorosulfonyl-1-methylpyrrole-2-carboxylate.

Molecular Properties

Compound Namecyclopentylmethyl 4-chlorosulfonyl-1-methylpyrrole-2-carboxylate
PubChem CID66322738
Molecular FormulaC12H16ClNO4S
Molecular Weight305.78 g/mol
Exact Mass305.05
IUPAC Namecyclopentylmethyl 4-chlorosulfonyl-1-methylpyrrole-2-carboxylate
SMILESCn1cc(S(=O)(=O)Cl)cc1C(=O)OCC1CCCC1
InChIInChI=1S/C12H16ClNO4S/c1-14-7-10(19(13,16)17)6-11(14)12(15)18-8-9-4-2-3-5-9/h6-7,9H,2-5,8H2,1H3
InChIKeyYAOSUXFFKWBYFV-UHFFFAOYSA-N
XLogP2.30
TPSA65.37 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.78
LogP ≤ 52.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

cyclopentylmethyl 4-chlorosulfonyl-1-propylpyrrole-2-carboxylate
CID 114611828
cyclohexylmethyl 4-chlorosulfonyl-1-ethylpyrrole-2-carboxylate
CID 114611798
cyclohexyl 4-chlorosulfonyl-1-methylpyrrole-2-carboxylate
CID 65397331
cyclopropylmethyl 4-chlorosulfonyl-1-(2-methoxyethyl)pyrrole-2-carboxylate
CID 114611702
2-ethoxyethyl 4-chlorosulfonyl-1-methylpyrrole-2-carboxylate
CID 65396196
3-methylbutyl 4-chlorosulfonyl-1-methylpyrrole-2-carboxylate
CID 65396394
2-cyclobutylethyl 4-chlorosulfonyl-1-propylpyrrole-2-carboxylate
CID 106207038
(3,4-dimethylcyclohexyl) 4-chlorosulfonyl-1-methylpyrrole-2-carboxylate
CID 65373386
1-methyl-5-(2-methylpiperidine-1-carbonyl)pyrrole-3-sulfonyl chloride
CID 65366871
5-[cyclopropyl(cyclopropylmethyl)carbamoyl]-1-methylpyrrole-3-sulfonyl chloride
CID 65367293
2-ethylhexyl 4-chlorosulfonyl-1-methylpyrrole-2-carboxylate
CID 65373925
1-methyl-5-(oxan-4-ylmethylcarbamoyl)pyrrole-3-sulfonyl chloride
CID 65367238

Frequently Asked Questions

What is the IUPAC name of cyclopentylmethyl 4-chlorosulfonyl-1-methylpyrrole-2-carboxylate?
The IUPAC name of cyclopentylmethyl 4-chlorosulfonyl-1-methylpyrrole-2-carboxylate (CID 66322738) is cyclopentylmethyl 4-chlorosulfonyl-1-methylpyrrole-2-carboxylate.
What is the SMILES notation for cyclopentylmethyl 4-chlorosulfonyl-1-methylpyrrole-2-carboxylate?
The canonical SMILES for cyclopentylmethyl 4-chlorosulfonyl-1-methylpyrrole-2-carboxylate is Cn1cc(S(=O)(=O)Cl)cc1C(=O)OCC1CCCC1.
What is the InChIKey of cyclopentylmethyl 4-chlorosulfonyl-1-methylpyrrole-2-carboxylate?
The InChIKey is YAOSUXFFKWBYFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16ClNO4S/c1-14-7-10(19(13,16)17)6-11(14)12(15)18-8-9-4-2-3-5-9/h6-7,9H,2-5,8H2,1H3.
What are the key properties of cyclopentylmethyl 4-chlorosulfonyl-1-methylpyrrole-2-carboxylate?
cyclopentylmethyl 4-chlorosulfonyl-1-methylpyrrole-2-carboxylate has a molecular weight of 305.78 g/mol, XLogP of 2.30, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for cyclopentylmethyl 4-chlorosulfonyl-1-methylpyrrole-2-carboxylate is sourced from PubChem (CID 66322738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).