(4-methylsulfonyl-1-methylsulfonyloxybutan-2-yl) cyclopentanecarboxylate

C12H22O7S2 — CID 59891574

IUPAC(4-methylsulfonyl-1-methylsulfonyloxybutan-2-yl) cyclopentanecarboxylate
SMILESCS(=O)(=O)CCC(COS(C)(=O)=O)OC(=O)C1CCCC1
InChIInChI=1S/C12H22O7S2/c1-20(14,15)8-7-11(9-18-21(2,16)17)19-12(13)10-5-3-4-6-10/h10-11H,3-9H2,1-2H3
InChIKeyZKLKGIXZUWPDGH-UHFFFAOYSA-N
MW342.44 g/mol
LogP0.50
Rot. Bonds8

About (4-methylsulfonyl-1-methylsulfonyloxybutan-2-yl) cyclopentanecarboxylate

(4-methylsulfonyl-1-methylsulfonyloxybutan-2-yl) cyclopentanecarboxylate (PubChem CID 59891574) has the molecular formula C12H22O7S2 and a molecular weight of 342.44 g/mol. Its IUPAC name is (4-methylsulfonyl-1-methylsulfonyloxybutan-2-yl) cyclopentanecarboxylate.

Molecular Properties

Compound Name(4-methylsulfonyl-1-methylsulfonyloxybutan-2-yl) cyclopentanecarboxylate
PubChem CID59891574
Molecular FormulaC12H22O7S2
Molecular Weight342.44 g/mol
Exact Mass342.08
IUPAC Name(4-methylsulfonyl-1-methylsulfonyloxybutan-2-yl) cyclopentanecarboxylate
SMILESCS(=O)(=O)CCC(COS(C)(=O)=O)OC(=O)C1CCCC1
InChIInChI=1S/C12H22O7S2/c1-20(14,15)8-7-11(9-18-21(2,16)17)19-12(13)10-5-3-4-6-10/h10-11H,3-9H2,1-2H3
InChIKeyZKLKGIXZUWPDGH-UHFFFAOYSA-N
XLogP0.50
TPSA103.81 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.44
LogP ≤ 50.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4-methylsulfonyl-1-methylsulfonyloxybutan-2-yl) cyclopentanecarboxylate?
The IUPAC name of (4-methylsulfonyl-1-methylsulfonyloxybutan-2-yl) cyclopentanecarboxylate (CID 59891574) is (4-methylsulfonyl-1-methylsulfonyloxybutan-2-yl) cyclopentanecarboxylate.
What is the SMILES notation for (4-methylsulfonyl-1-methylsulfonyloxybutan-2-yl) cyclopentanecarboxylate?
The canonical SMILES for (4-methylsulfonyl-1-methylsulfonyloxybutan-2-yl) cyclopentanecarboxylate is CS(=O)(=O)CCC(COS(C)(=O)=O)OC(=O)C1CCCC1.
What is the InChIKey of (4-methylsulfonyl-1-methylsulfonyloxybutan-2-yl) cyclopentanecarboxylate?
The InChIKey is ZKLKGIXZUWPDGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22O7S2/c1-20(14,15)8-7-11(9-18-21(2,16)17)19-12(13)10-5-3-4-6-10/h10-11H,3-9H2,1-2H3.
What are the key properties of (4-methylsulfonyl-1-methylsulfonyloxybutan-2-yl) cyclopentanecarboxylate?
(4-methylsulfonyl-1-methylsulfonyloxybutan-2-yl) cyclopentanecarboxylate has a molecular weight of 342.44 g/mol, XLogP of 0.50, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methylsulfonyl-1-methylsulfonyloxybutan-2-yl) cyclopentanecarboxylate is sourced from PubChem (CID 59891574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).