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

C23H24O6S — CID 19835989

IUPAC2-[2-[2-(benzenesulfonyl)-3-oxo-4-phenylbutyl]-5-hydroxycyclopent-2-en-1-yl]acetic acid
SMILESO=C(O)CC1C(CC(C(=O)Cc2ccccc2)S(=O)(=O)c2ccccc2)=CCC1O
InChIInChI=1S/C23H24O6S/c24-20-12-11-17(19(20)15-23(26)27)14-22(21(25)13-16-7-3-1-4-8-16)30(28,29)18-9-5-2-6-10-18/h1-11,19-20,22,24H,12-15H2,(H,26,27)
InChIKeyBHTJNYJJEPNZKZ-UHFFFAOYSA-N
MW428.51 g/mol
LogP2.81
Rot. Bonds9

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

2-[2-[2-(benzenesulfonyl)-3-oxo-4-phenylbutyl]-5-hydroxycyclopent-2-en-1-yl]acetic acid (PubChem CID 19835989) has the molecular formula C23H24O6S and a molecular weight of 428.51 g/mol. Its IUPAC name is 2-[2-[2-(benzenesulfonyl)-3-oxo-4-phenylbutyl]-5-hydroxycyclopent-2-en-1-yl]acetic acid.

Molecular Properties

Compound Name2-[2-[2-(benzenesulfonyl)-3-oxo-4-phenylbutyl]-5-hydroxycyclopent-2-en-1-yl]acetic acid
PubChem CID19835989
Molecular FormulaC23H24O6S
Molecular Weight428.51 g/mol
Exact Mass428.13
IUPAC Name2-[2-[2-(benzenesulfonyl)-3-oxo-4-phenylbutyl]-5-hydroxycyclopent-2-en-1-yl]acetic acid
SMILESO=C(O)CC1C(CC(C(=O)Cc2ccccc2)S(=O)(=O)c2ccccc2)=CCC1O
InChIInChI=1S/C23H24O6S/c24-20-12-11-17(19(20)15-23(26)27)14-22(21(25)13-16-7-3-1-4-8-16)30(28,29)18-9-5-2-6-10-18/h1-11,19-20,22,24H,12-15H2,(H,26,27)
InChIKeyBHTJNYJJEPNZKZ-UHFFFAOYSA-N
XLogP2.81
TPSA108.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.51
LogP ≤ 52.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'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-oxo-4-phenylbutyl]-5-hydroxycyclopent-2-en-1-yl]acetic acid?
The IUPAC name of 2-[2-[2-(benzenesulfonyl)-3-oxo-4-phenylbutyl]-5-hydroxycyclopent-2-en-1-yl]acetic acid (CID 19835989) is 2-[2-[2-(benzenesulfonyl)-3-oxo-4-phenylbutyl]-5-hydroxycyclopent-2-en-1-yl]acetic acid.
What is the SMILES notation for 2-[2-[2-(benzenesulfonyl)-3-oxo-4-phenylbutyl]-5-hydroxycyclopent-2-en-1-yl]acetic acid?
The canonical SMILES for 2-[2-[2-(benzenesulfonyl)-3-oxo-4-phenylbutyl]-5-hydroxycyclopent-2-en-1-yl]acetic acid is O=C(O)CC1C(CC(C(=O)Cc2ccccc2)S(=O)(=O)c2ccccc2)=CCC1O.
What is the InChIKey of 2-[2-[2-(benzenesulfonyl)-3-oxo-4-phenylbutyl]-5-hydroxycyclopent-2-en-1-yl]acetic acid?
The InChIKey is BHTJNYJJEPNZKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24O6S/c24-20-12-11-17(19(20)15-23(26)27)14-22(21(25)13-16-7-3-1-4-8-16)30(28,29)18-9-5-2-6-10-18/h1-11,19-20,22,24H,12-15H2,(H,26,27).
What are the key properties of 2-[2-[2-(benzenesulfonyl)-3-oxo-4-phenylbutyl]-5-hydroxycyclopent-2-en-1-yl]acetic acid?
2-[2-[2-(benzenesulfonyl)-3-oxo-4-phenylbutyl]-5-hydroxycyclopent-2-en-1-yl]acetic acid has a molecular weight of 428.51 g/mol, XLogP of 2.81, 9 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-oxo-4-phenylbutyl]-5-hydroxycyclopent-2-en-1-yl]acetic acid is sourced from PubChem (CID 19835989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).