oxetan-3-yl 4-chlorosulfonyl-1-cyclopentylpyrrole-2-carboxylate

C13H16ClNO5S — CID 102608562

IUPACoxetan-3-yl 4-chlorosulfonyl-1-cyclopentylpyrrole-2-carboxylate
SMILESO=C(OC1COC1)c1cc(S(=O)(=O)Cl)cn1C1CCCC1
InChIInChI=1S/C13H16ClNO5S/c14-21(17,18)11-5-12(13(16)20-10-7-19-8-10)15(6-11)9-3-1-2-4-9/h5-6,9-10H,1-4,7-8H2
InChIKeyZIWKCPQZIBVGPW-UHFFFAOYSA-N
MW333.79 g/mol
LogP2.09
Rot. Bonds4

About oxetan-3-yl 4-chlorosulfonyl-1-cyclopentylpyrrole-2-carboxylate

oxetan-3-yl 4-chlorosulfonyl-1-cyclopentylpyrrole-2-carboxylate (PubChem CID 102608562) has the molecular formula C13H16ClNO5S and a molecular weight of 333.79 g/mol. Its IUPAC name is oxetan-3-yl 4-chlorosulfonyl-1-cyclopentylpyrrole-2-carboxylate.

Molecular Properties

Compound Nameoxetan-3-yl 4-chlorosulfonyl-1-cyclopentylpyrrole-2-carboxylate
PubChem CID102608562
Molecular FormulaC13H16ClNO5S
Molecular Weight333.79 g/mol
Exact Mass333.04
IUPAC Nameoxetan-3-yl 4-chlorosulfonyl-1-cyclopentylpyrrole-2-carboxylate
SMILESO=C(OC1COC1)c1cc(S(=O)(=O)Cl)cn1C1CCCC1
InChIInChI=1S/C13H16ClNO5S/c14-21(17,18)11-5-12(13(16)20-10-7-19-8-10)15(6-11)9-3-1-2-4-9/h5-6,9-10H,1-4,7-8H2
InChIKeyZIWKCPQZIBVGPW-UHFFFAOYSA-N
XLogP2.09
TPSA74.60 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.79
LogP ≤ 52.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of oxetan-3-yl 4-chlorosulfonyl-1-cyclopentylpyrrole-2-carboxylate?
The IUPAC name of oxetan-3-yl 4-chlorosulfonyl-1-cyclopentylpyrrole-2-carboxylate (CID 102608562) is oxetan-3-yl 4-chlorosulfonyl-1-cyclopentylpyrrole-2-carboxylate.
What is the SMILES notation for oxetan-3-yl 4-chlorosulfonyl-1-cyclopentylpyrrole-2-carboxylate?
The canonical SMILES for oxetan-3-yl 4-chlorosulfonyl-1-cyclopentylpyrrole-2-carboxylate is O=C(OC1COC1)c1cc(S(=O)(=O)Cl)cn1C1CCCC1.
What is the InChIKey of oxetan-3-yl 4-chlorosulfonyl-1-cyclopentylpyrrole-2-carboxylate?
The InChIKey is ZIWKCPQZIBVGPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClNO5S/c14-21(17,18)11-5-12(13(16)20-10-7-19-8-10)15(6-11)9-3-1-2-4-9/h5-6,9-10H,1-4,7-8H2.
What are the key properties of oxetan-3-yl 4-chlorosulfonyl-1-cyclopentylpyrrole-2-carboxylate?
oxetan-3-yl 4-chlorosulfonyl-1-cyclopentylpyrrole-2-carboxylate has a molecular weight of 333.79 g/mol, XLogP of 2.09, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for oxetan-3-yl 4-chlorosulfonyl-1-cyclopentylpyrrole-2-carboxylate is sourced from PubChem (CID 102608562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).