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

C25H36O6S — CID 19835961

IUPAC2-[2-[2-(benzenesulfonyl)-3-oxododecyl]-5-hydroxycyclopent-2-en-1-yl]acetic acid
SMILESCCCCCCCCCC(=O)C(CC1=CCC(O)C1CC(=O)O)S(=O)(=O)c1ccccc1
InChIInChI=1S/C25H36O6S/c1-2-3-4-5-6-7-11-14-23(27)24(32(30,31)20-12-9-8-10-13-20)17-19-15-16-22(26)21(19)18-25(28)29/h8-10,12-13,15,21-22,24,26H,2-7,11,14,16-18H2,1H3,(H,28,29)
InChIKeyOYXDVWSNWQJOCO-UHFFFAOYSA-N
MW464.62 g/mol
LogP4.71
Rot. Bonds15

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

2-[2-[2-(benzenesulfonyl)-3-oxododecyl]-5-hydroxycyclopent-2-en-1-yl]acetic acid (PubChem CID 19835961) has the molecular formula C25H36O6S and a molecular weight of 464.62 g/mol. Its IUPAC name is 2-[2-[2-(benzenesulfonyl)-3-oxododecyl]-5-hydroxycyclopent-2-en-1-yl]acetic acid.

Molecular Properties

Compound Name2-[2-[2-(benzenesulfonyl)-3-oxododecyl]-5-hydroxycyclopent-2-en-1-yl]acetic acid
PubChem CID19835961
Molecular FormulaC25H36O6S
Molecular Weight464.62 g/mol
Exact Mass464.22
IUPAC Name2-[2-[2-(benzenesulfonyl)-3-oxododecyl]-5-hydroxycyclopent-2-en-1-yl]acetic acid
SMILESCCCCCCCCCC(=O)C(CC1=CCC(O)C1CC(=O)O)S(=O)(=O)c1ccccc1
InChIInChI=1S/C25H36O6S/c1-2-3-4-5-6-7-11-14-23(27)24(32(30,31)20-12-9-8-10-13-20)17-19-15-16-22(26)21(19)18-25(28)29/h8-10,12-13,15,21-22,24,26H,2-7,11,14,16-18H2,1H3,(H,28,29)
InChIKeyOYXDVWSNWQJOCO-UHFFFAOYSA-N
XLogP4.71
TPSA108.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.62
LogP ≤ 54.71
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-oxododecyl]-5-hydroxycyclopent-2-en-1-yl]acetic acid?
The IUPAC name of 2-[2-[2-(benzenesulfonyl)-3-oxododecyl]-5-hydroxycyclopent-2-en-1-yl]acetic acid (CID 19835961) is 2-[2-[2-(benzenesulfonyl)-3-oxododecyl]-5-hydroxycyclopent-2-en-1-yl]acetic acid.
What is the SMILES notation for 2-[2-[2-(benzenesulfonyl)-3-oxododecyl]-5-hydroxycyclopent-2-en-1-yl]acetic acid?
The canonical SMILES for 2-[2-[2-(benzenesulfonyl)-3-oxododecyl]-5-hydroxycyclopent-2-en-1-yl]acetic acid is CCCCCCCCCC(=O)C(CC1=CCC(O)C1CC(=O)O)S(=O)(=O)c1ccccc1.
What is the InChIKey of 2-[2-[2-(benzenesulfonyl)-3-oxododecyl]-5-hydroxycyclopent-2-en-1-yl]acetic acid?
The InChIKey is OYXDVWSNWQJOCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H36O6S/c1-2-3-4-5-6-7-11-14-23(27)24(32(30,31)20-12-9-8-10-13-20)17-19-15-16-22(26)21(19)18-25(28)29/h8-10,12-13,15,21-22,24,26H,2-7,11,14,16-18H2,1H3,(H,28,29).
What are the key properties of 2-[2-[2-(benzenesulfonyl)-3-oxododecyl]-5-hydroxycyclopent-2-en-1-yl]acetic acid?
2-[2-[2-(benzenesulfonyl)-3-oxododecyl]-5-hydroxycyclopent-2-en-1-yl]acetic acid has a molecular weight of 464.62 g/mol, XLogP of 4.71, 15 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-oxododecyl]-5-hydroxycyclopent-2-en-1-yl]acetic acid is sourced from PubChem (CID 19835961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).