2-[2-[2-(benzenesulfonyl)-4-methyl-3-oxononyl]-5-hydroxycyclopent-2-en-1-yl]acetic acid

C23H32O6S — CID 19836066

IUPAC2-[2-[2-(benzenesulfonyl)-4-methyl-3-oxononyl]-5-hydroxycyclopent-2-en-1-yl]acetic acid
SMILESCCCCCC(C)C(=O)C(CC1=CCC(O)C1CC(=O)O)S(=O)(=O)c1ccccc1
InChIInChI=1S/C23H32O6S/c1-3-4-6-9-16(2)23(27)21(30(28,29)18-10-7-5-8-11-18)14-17-12-13-20(24)19(17)15-22(25)26/h5,7-8,10-12,16,19-21,24H,3-4,6,9,13-15H2,1-2H3,(H,25,26)
InChIKeyTZJMREBTCKCBOZ-UHFFFAOYSA-N
MW436.57 g/mol
LogP3.79
Rot. Bonds12

About 2-[2-[2-(benzenesulfonyl)-4-methyl-3-oxononyl]-5-hydroxycyclopent-2-en-1-yl]acetic acid

2-[2-[2-(benzenesulfonyl)-4-methyl-3-oxononyl]-5-hydroxycyclopent-2-en-1-yl]acetic acid (PubChem CID 19836066) has the molecular formula C23H32O6S and a molecular weight of 436.57 g/mol. Its IUPAC name is 2-[2-[2-(benzenesulfonyl)-4-methyl-3-oxononyl]-5-hydroxycyclopent-2-en-1-yl]acetic acid.

Molecular Properties

Compound Name2-[2-[2-(benzenesulfonyl)-4-methyl-3-oxononyl]-5-hydroxycyclopent-2-en-1-yl]acetic acid
PubChem CID19836066
Molecular FormulaC23H32O6S
Molecular Weight436.57 g/mol
Exact Mass436.19
IUPAC Name2-[2-[2-(benzenesulfonyl)-4-methyl-3-oxononyl]-5-hydroxycyclopent-2-en-1-yl]acetic acid
SMILESCCCCCC(C)C(=O)C(CC1=CCC(O)C1CC(=O)O)S(=O)(=O)c1ccccc1
InChIInChI=1S/C23H32O6S/c1-3-4-6-9-16(2)23(27)21(30(28,29)18-10-7-5-8-11-18)14-17-12-13-20(24)19(17)15-22(25)26/h5,7-8,10-12,16,19-21,24H,3-4,6,9,13-15H2,1-2H3,(H,25,26)
InChIKeyTZJMREBTCKCBOZ-UHFFFAOYSA-N
XLogP3.79
TPSA108.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.57
LogP ≤ 53.79
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)-4-methyl-3-oxononyl]-5-hydroxycyclopent-2-en-1-yl]acetic acid?
The IUPAC name of 2-[2-[2-(benzenesulfonyl)-4-methyl-3-oxononyl]-5-hydroxycyclopent-2-en-1-yl]acetic acid (CID 19836066) is 2-[2-[2-(benzenesulfonyl)-4-methyl-3-oxononyl]-5-hydroxycyclopent-2-en-1-yl]acetic acid.
What is the SMILES notation for 2-[2-[2-(benzenesulfonyl)-4-methyl-3-oxononyl]-5-hydroxycyclopent-2-en-1-yl]acetic acid?
The canonical SMILES for 2-[2-[2-(benzenesulfonyl)-4-methyl-3-oxononyl]-5-hydroxycyclopent-2-en-1-yl]acetic acid is CCCCCC(C)C(=O)C(CC1=CCC(O)C1CC(=O)O)S(=O)(=O)c1ccccc1.
What is the InChIKey of 2-[2-[2-(benzenesulfonyl)-4-methyl-3-oxononyl]-5-hydroxycyclopent-2-en-1-yl]acetic acid?
The InChIKey is TZJMREBTCKCBOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32O6S/c1-3-4-6-9-16(2)23(27)21(30(28,29)18-10-7-5-8-11-18)14-17-12-13-20(24)19(17)15-22(25)26/h5,7-8,10-12,16,19-21,24H,3-4,6,9,13-15H2,1-2H3,(H,25,26).
What are the key properties of 2-[2-[2-(benzenesulfonyl)-4-methyl-3-oxononyl]-5-hydroxycyclopent-2-en-1-yl]acetic acid?
2-[2-[2-(benzenesulfonyl)-4-methyl-3-oxononyl]-5-hydroxycyclopent-2-en-1-yl]acetic acid has a molecular weight of 436.57 g/mol, XLogP of 3.79, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-(benzenesulfonyl)-4-methyl-3-oxononyl]-5-hydroxycyclopent-2-en-1-yl]acetic acid is sourced from PubChem (CID 19836066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).