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

C21H26O6S — CID 19836046

IUPAC2-[2-[2-(benzenesulfonyl)-3-cyclopentyl-3-oxopropyl]-5-hydroxycyclopent-2-en-1-yl]acetic acid
SMILESO=C(O)CC1C(CC(C(=O)C2CCCC2)S(=O)(=O)c2ccccc2)=CCC1O
InChIInChI=1S/C21H26O6S/c22-18-11-10-15(17(18)13-20(23)24)12-19(21(25)14-6-4-5-7-14)28(26,27)16-8-2-1-3-9-16/h1-3,8-10,14,17-19,22H,4-7,11-13H2,(H,23,24)
InChIKeyCACZQTQTCQTBEG-UHFFFAOYSA-N
MW406.50 g/mol
LogP2.76
Rot. Bonds8

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

2-[2-[2-(benzenesulfonyl)-3-cyclopentyl-3-oxopropyl]-5-hydroxycyclopent-2-en-1-yl]acetic acid (PubChem CID 19836046) has the molecular formula C21H26O6S and a molecular weight of 406.50 g/mol. Its IUPAC name is 2-[2-[2-(benzenesulfonyl)-3-cyclopentyl-3-oxopropyl]-5-hydroxycyclopent-2-en-1-yl]acetic acid.

Molecular Properties

Compound Name2-[2-[2-(benzenesulfonyl)-3-cyclopentyl-3-oxopropyl]-5-hydroxycyclopent-2-en-1-yl]acetic acid
PubChem CID19836046
Molecular FormulaC21H26O6S
Molecular Weight406.50 g/mol
Exact Mass406.15
IUPAC Name2-[2-[2-(benzenesulfonyl)-3-cyclopentyl-3-oxopropyl]-5-hydroxycyclopent-2-en-1-yl]acetic acid
SMILESO=C(O)CC1C(CC(C(=O)C2CCCC2)S(=O)(=O)c2ccccc2)=CCC1O
InChIInChI=1S/C21H26O6S/c22-18-11-10-15(17(18)13-20(23)24)12-19(21(25)14-6-4-5-7-14)28(26,27)16-8-2-1-3-9-16/h1-3,8-10,14,17-19,22H,4-7,11-13H2,(H,23,24)
InChIKeyCACZQTQTCQTBEG-UHFFFAOYSA-N
XLogP2.76
TPSA108.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.50
LogP ≤ 52.76
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-cyclopentyl-3-oxopropyl]-5-hydroxycyclopent-2-en-1-yl]acetic acid?
The IUPAC name of 2-[2-[2-(benzenesulfonyl)-3-cyclopentyl-3-oxopropyl]-5-hydroxycyclopent-2-en-1-yl]acetic acid (CID 19836046) is 2-[2-[2-(benzenesulfonyl)-3-cyclopentyl-3-oxopropyl]-5-hydroxycyclopent-2-en-1-yl]acetic acid.
What is the SMILES notation for 2-[2-[2-(benzenesulfonyl)-3-cyclopentyl-3-oxopropyl]-5-hydroxycyclopent-2-en-1-yl]acetic acid?
The canonical SMILES for 2-[2-[2-(benzenesulfonyl)-3-cyclopentyl-3-oxopropyl]-5-hydroxycyclopent-2-en-1-yl]acetic acid is O=C(O)CC1C(CC(C(=O)C2CCCC2)S(=O)(=O)c2ccccc2)=CCC1O.
What is the InChIKey of 2-[2-[2-(benzenesulfonyl)-3-cyclopentyl-3-oxopropyl]-5-hydroxycyclopent-2-en-1-yl]acetic acid?
The InChIKey is CACZQTQTCQTBEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26O6S/c22-18-11-10-15(17(18)13-20(23)24)12-19(21(25)14-6-4-5-7-14)28(26,27)16-8-2-1-3-9-16/h1-3,8-10,14,17-19,22H,4-7,11-13H2,(H,23,24).
What are the key properties of 2-[2-[2-(benzenesulfonyl)-3-cyclopentyl-3-oxopropyl]-5-hydroxycyclopent-2-en-1-yl]acetic acid?
2-[2-[2-(benzenesulfonyl)-3-cyclopentyl-3-oxopropyl]-5-hydroxycyclopent-2-en-1-yl]acetic acid has a molecular weight of 406.50 g/mol, XLogP of 2.76, 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-cyclopentyl-3-oxopropyl]-5-hydroxycyclopent-2-en-1-yl]acetic acid is sourced from PubChem (CID 19836046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).