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

C22H28O6S — CID 19836149

IUPAC2-[2-[2-(benzenesulfonyl)-3-cyclohexyl-3-oxopropyl]-5-hydroxycyclopent-2-en-1-yl]acetic acid
SMILESO=C(O)CC1C(CC(C(=O)C2CCCCC2)S(=O)(=O)c2ccccc2)=CCC1O
InChIInChI=1S/C22H28O6S/c23-19-12-11-16(18(19)14-21(24)25)13-20(22(26)15-7-3-1-4-8-15)29(27,28)17-9-5-2-6-10-17/h2,5-6,9-11,15,18-20,23H,1,3-4,7-8,12-14H2,(H,24,25)
InChIKeyODBZNQGAMZIBSR-UHFFFAOYSA-N
MW420.53 g/mol
LogP3.15
Rot. Bonds8

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

2-[2-[2-(benzenesulfonyl)-3-cyclohexyl-3-oxopropyl]-5-hydroxycyclopent-2-en-1-yl]acetic acid (PubChem CID 19836149) has the molecular formula C22H28O6S and a molecular weight of 420.53 g/mol. Its IUPAC name is 2-[2-[2-(benzenesulfonyl)-3-cyclohexyl-3-oxopropyl]-5-hydroxycyclopent-2-en-1-yl]acetic acid.

Molecular Properties

Compound Name2-[2-[2-(benzenesulfonyl)-3-cyclohexyl-3-oxopropyl]-5-hydroxycyclopent-2-en-1-yl]acetic acid
PubChem CID19836149
Molecular FormulaC22H28O6S
Molecular Weight420.53 g/mol
Exact Mass420.16
IUPAC Name2-[2-[2-(benzenesulfonyl)-3-cyclohexyl-3-oxopropyl]-5-hydroxycyclopent-2-en-1-yl]acetic acid
SMILESO=C(O)CC1C(CC(C(=O)C2CCCCC2)S(=O)(=O)c2ccccc2)=CCC1O
InChIInChI=1S/C22H28O6S/c23-19-12-11-16(18(19)14-21(24)25)13-20(22(26)15-7-3-1-4-8-15)29(27,28)17-9-5-2-6-10-17/h2,5-6,9-11,15,18-20,23H,1,3-4,7-8,12-14H2,(H,24,25)
InChIKeyODBZNQGAMZIBSR-UHFFFAOYSA-N
XLogP3.15
TPSA108.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.53
LogP ≤ 53.15
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-cyclohexyl-3-oxopropyl]-5-hydroxycyclopent-2-en-1-yl]acetic acid?
The IUPAC name of 2-[2-[2-(benzenesulfonyl)-3-cyclohexyl-3-oxopropyl]-5-hydroxycyclopent-2-en-1-yl]acetic acid (CID 19836149) is 2-[2-[2-(benzenesulfonyl)-3-cyclohexyl-3-oxopropyl]-5-hydroxycyclopent-2-en-1-yl]acetic acid.
What is the SMILES notation for 2-[2-[2-(benzenesulfonyl)-3-cyclohexyl-3-oxopropyl]-5-hydroxycyclopent-2-en-1-yl]acetic acid?
The canonical SMILES for 2-[2-[2-(benzenesulfonyl)-3-cyclohexyl-3-oxopropyl]-5-hydroxycyclopent-2-en-1-yl]acetic acid is O=C(O)CC1C(CC(C(=O)C2CCCCC2)S(=O)(=O)c2ccccc2)=CCC1O.
What is the InChIKey of 2-[2-[2-(benzenesulfonyl)-3-cyclohexyl-3-oxopropyl]-5-hydroxycyclopent-2-en-1-yl]acetic acid?
The InChIKey is ODBZNQGAMZIBSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28O6S/c23-19-12-11-16(18(19)14-21(24)25)13-20(22(26)15-7-3-1-4-8-15)29(27,28)17-9-5-2-6-10-17/h2,5-6,9-11,15,18-20,23H,1,3-4,7-8,12-14H2,(H,24,25).
What are the key properties of 2-[2-[2-(benzenesulfonyl)-3-cyclohexyl-3-oxopropyl]-5-hydroxycyclopent-2-en-1-yl]acetic acid?
2-[2-[2-(benzenesulfonyl)-3-cyclohexyl-3-oxopropyl]-5-hydroxycyclopent-2-en-1-yl]acetic acid has a molecular weight of 420.53 g/mol, XLogP of 3.15, 8 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-cyclohexyl-3-oxopropyl]-5-hydroxycyclopent-2-en-1-yl]acetic acid is sourced from PubChem (CID 19836149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).