cyclopentanecarboxylic acid;methyl cyclopentanecarboxylate;bis(sulfur trioxide)

C13H22O10S2 — CID 160909551

IUPACcyclopentanecarboxylic acid;methyl cyclopentanecarboxylate;bis(sulfur trioxide)
SMILESCOC(=O)C1CCCC1.O=C(O)C1CCCC1.O=S(=O)=O.O=S(=O)=O
InChIInChI=1S/C7H12O2.C6H10O2.2O3S/c1-9-7(8)6-4-2-3-5-6;7-6(8)5-3-1-2-4-5;2*1-4(2)3/h6H,2-5H2,1H3;5H,1-4H2,(H,7,8);;
InChIKeySQPAWBNHDRZQQY-UHFFFAOYSA-N
MW402.44 g/mol
LogP0.60
Rot. Bonds2

About cyclopentanecarboxylic acid;methyl cyclopentanecarboxylate;bis(sulfur trioxide)

cyclopentanecarboxylic acid;methyl cyclopentanecarboxylate;bis(sulfur trioxide) (PubChem CID 160909551) has the molecular formula C13H22O10S2 and a molecular weight of 402.44 g/mol. Its IUPAC name is cyclopentanecarboxylic acid;methyl cyclopentanecarboxylate;bis(sulfur trioxide).

Molecular Properties

Compound Namecyclopentanecarboxylic acid;methyl cyclopentanecarboxylate;bis(sulfur trioxide)
PubChem CID160909551
Molecular FormulaC13H22O10S2
Molecular Weight402.44 g/mol
Exact Mass402.07
IUPAC Namecyclopentanecarboxylic acid;methyl cyclopentanecarboxylate;bis(sulfur trioxide)
SMILESCOC(=O)C1CCCC1.O=C(O)C1CCCC1.O=S(=O)=O.O=S(=O)=O
InChIInChI=1S/C7H12O2.C6H10O2.2O3S/c1-9-7(8)6-4-2-3-5-6;7-6(8)5-3-1-2-4-5;2*1-4(2)3/h6H,2-5H2,1H3;5H,1-4H2,(H,7,8);;
InChIKeySQPAWBNHDRZQQY-UHFFFAOYSA-N
XLogP0.60
TPSA166.02 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.44
LogP ≤ 50.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of cyclopentanecarboxylic acid;methyl cyclopentanecarboxylate;bis(sulfur trioxide)?
The IUPAC name of cyclopentanecarboxylic acid;methyl cyclopentanecarboxylate;bis(sulfur trioxide) (CID 160909551) is cyclopentanecarboxylic acid;methyl cyclopentanecarboxylate;bis(sulfur trioxide).
What is the SMILES notation for cyclopentanecarboxylic acid;methyl cyclopentanecarboxylate;bis(sulfur trioxide)?
The canonical SMILES for cyclopentanecarboxylic acid;methyl cyclopentanecarboxylate;bis(sulfur trioxide) is COC(=O)C1CCCC1.O=C(O)C1CCCC1.O=S(=O)=O.O=S(=O)=O.
What is the InChIKey of cyclopentanecarboxylic acid;methyl cyclopentanecarboxylate;bis(sulfur trioxide)?
The InChIKey is SQPAWBNHDRZQQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12O2.C6H10O2.2O3S/c1-9-7(8)6-4-2-3-5-6;7-6(8)5-3-1-2-4-5;2*1-4(2)3/h6H,2-5H2,1H3;5H,1-4H2,(H,7,8);;.
What are the key properties of cyclopentanecarboxylic acid;methyl cyclopentanecarboxylate;bis(sulfur trioxide)?
cyclopentanecarboxylic acid;methyl cyclopentanecarboxylate;bis(sulfur trioxide) has a molecular weight of 402.44 g/mol, XLogP of 0.60, 2 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for cyclopentanecarboxylic acid;methyl cyclopentanecarboxylate;bis(sulfur trioxide) is sourced from PubChem (CID 160909551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).