2-[2-[2-(benzenesulfonyl)-3-oxooctyl]-5-hydroxycyclopent-2-en-1-yl]acetic acid

C21H28O6S — CID 19835962

IUPAC2-[2-[2-(benzenesulfonyl)-3-oxooctyl]-5-hydroxycyclopent-2-en-1-yl]acetic acid
SMILESCCCCCC(=O)C(CC1=CCC(O)C1CC(=O)O)S(=O)(=O)c1ccccc1
InChIInChI=1S/C21H28O6S/c1-2-3-5-10-19(23)20(28(26,27)16-8-6-4-7-9-16)13-15-11-12-18(22)17(15)14-21(24)25/h4,6-9,11,17-18,20,22H,2-3,5,10,12-14H2,1H3,(H,24,25)
InChIKeyZZRYXJIZWDCLJH-UHFFFAOYSA-N
MW408.52 g/mol
LogP3.15
Rot. Bonds11

About 2-[2-[2-(benzenesulfonyl)-3-oxooctyl]-5-hydroxycyclopent-2-en-1-yl]acetic acid

2-[2-[2-(benzenesulfonyl)-3-oxooctyl]-5-hydroxycyclopent-2-en-1-yl]acetic acid (PubChem CID 19835962) has the molecular formula C21H28O6S and a molecular weight of 408.52 g/mol. Its IUPAC name is 2-[2-[2-(benzenesulfonyl)-3-oxooctyl]-5-hydroxycyclopent-2-en-1-yl]acetic acid.

Molecular Properties

Compound Name2-[2-[2-(benzenesulfonyl)-3-oxooctyl]-5-hydroxycyclopent-2-en-1-yl]acetic acid
PubChem CID19835962
Molecular FormulaC21H28O6S
Molecular Weight408.52 g/mol
Exact Mass408.16
IUPAC Name2-[2-[2-(benzenesulfonyl)-3-oxooctyl]-5-hydroxycyclopent-2-en-1-yl]acetic acid
SMILESCCCCCC(=O)C(CC1=CCC(O)C1CC(=O)O)S(=O)(=O)c1ccccc1
InChIInChI=1S/C21H28O6S/c1-2-3-5-10-19(23)20(28(26,27)16-8-6-4-7-9-16)13-15-11-12-18(22)17(15)14-21(24)25/h4,6-9,11,17-18,20,22H,2-3,5,10,12-14H2,1H3,(H,24,25)
InChIKeyZZRYXJIZWDCLJH-UHFFFAOYSA-N
XLogP3.15
TPSA108.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.52
LogP ≤ 53.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-(benzenesulfonyl)-3-oxooctyl]-5-hydroxycyclopent-2-en-1-yl]acetic acid?
The IUPAC name of 2-[2-[2-(benzenesulfonyl)-3-oxooctyl]-5-hydroxycyclopent-2-en-1-yl]acetic acid (CID 19835962) is 2-[2-[2-(benzenesulfonyl)-3-oxooctyl]-5-hydroxycyclopent-2-en-1-yl]acetic acid.
What is the SMILES notation for 2-[2-[2-(benzenesulfonyl)-3-oxooctyl]-5-hydroxycyclopent-2-en-1-yl]acetic acid?
The canonical SMILES for 2-[2-[2-(benzenesulfonyl)-3-oxooctyl]-5-hydroxycyclopent-2-en-1-yl]acetic acid is CCCCCC(=O)C(CC1=CCC(O)C1CC(=O)O)S(=O)(=O)c1ccccc1.
What is the InChIKey of 2-[2-[2-(benzenesulfonyl)-3-oxooctyl]-5-hydroxycyclopent-2-en-1-yl]acetic acid?
The InChIKey is ZZRYXJIZWDCLJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28O6S/c1-2-3-5-10-19(23)20(28(26,27)16-8-6-4-7-9-16)13-15-11-12-18(22)17(15)14-21(24)25/h4,6-9,11,17-18,20,22H,2-3,5,10,12-14H2,1H3,(H,24,25).
What are the key properties of 2-[2-[2-(benzenesulfonyl)-3-oxooctyl]-5-hydroxycyclopent-2-en-1-yl]acetic acid?
2-[2-[2-(benzenesulfonyl)-3-oxooctyl]-5-hydroxycyclopent-2-en-1-yl]acetic acid has a molecular weight of 408.52 g/mol, XLogP of 3.15, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-(benzenesulfonyl)-3-oxooctyl]-5-hydroxycyclopent-2-en-1-yl]acetic acid is sourced from PubChem (CID 19835962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).