2-[2-[2-(benzenesulfonyl)-8,8,8-trifluoro-3-oxooctyl]-5-hydroxycyclopent-2-en-1-yl]acetic acid

C21H25F3O6S — CID 19836110

IUPAC2-[2-[2-(benzenesulfonyl)-8,8,8-trifluoro-3-oxooctyl]-5-hydroxycyclopent-2-en-1-yl]acetic acid
SMILESO=C(O)CC1C(CC(C(=O)CCCCC(F)(F)F)S(=O)(=O)c2ccccc2)=CCC1O
InChIInChI=1S/C21H25F3O6S/c22-21(23,24)11-5-4-8-18(26)19(31(29,30)15-6-2-1-3-7-15)12-14-9-10-17(25)16(14)13-20(27)28/h1-3,6-7,9,16-17,19,25H,4-5,8,10-13H2,(H,27,28)
InChIKeyUCFCOLAHVLXRMS-UHFFFAOYSA-N
MW462.49 g/mol
LogP3.69
Rot. Bonds11

About 2-[2-[2-(benzenesulfonyl)-8,8,8-trifluoro-3-oxooctyl]-5-hydroxycyclopent-2-en-1-yl]acetic acid

2-[2-[2-(benzenesulfonyl)-8,8,8-trifluoro-3-oxooctyl]-5-hydroxycyclopent-2-en-1-yl]acetic acid (PubChem CID 19836110) has the molecular formula C21H25F3O6S and a molecular weight of 462.49 g/mol. Its IUPAC name is 2-[2-[2-(benzenesulfonyl)-8,8,8-trifluoro-3-oxooctyl]-5-hydroxycyclopent-2-en-1-yl]acetic acid.

Molecular Properties

Compound Name2-[2-[2-(benzenesulfonyl)-8,8,8-trifluoro-3-oxooctyl]-5-hydroxycyclopent-2-en-1-yl]acetic acid
PubChem CID19836110
Molecular FormulaC21H25F3O6S
Molecular Weight462.49 g/mol
Exact Mass462.13
IUPAC Name2-[2-[2-(benzenesulfonyl)-8,8,8-trifluoro-3-oxooctyl]-5-hydroxycyclopent-2-en-1-yl]acetic acid
SMILESO=C(O)CC1C(CC(C(=O)CCCCC(F)(F)F)S(=O)(=O)c2ccccc2)=CCC1O
InChIInChI=1S/C21H25F3O6S/c22-21(23,24)11-5-4-8-18(26)19(31(29,30)15-6-2-1-3-7-15)12-14-9-10-17(25)16(14)13-20(27)28/h1-3,6-7,9,16-17,19,25H,4-5,8,10-13H2,(H,27,28)
InChIKeyUCFCOLAHVLXRMS-UHFFFAOYSA-N
XLogP3.69
TPSA108.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.49
LogP ≤ 53.69
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)-8,8,8-trifluoro-3-oxooctyl]-5-hydroxycyclopent-2-en-1-yl]acetic acid?
The IUPAC name of 2-[2-[2-(benzenesulfonyl)-8,8,8-trifluoro-3-oxooctyl]-5-hydroxycyclopent-2-en-1-yl]acetic acid (CID 19836110) is 2-[2-[2-(benzenesulfonyl)-8,8,8-trifluoro-3-oxooctyl]-5-hydroxycyclopent-2-en-1-yl]acetic acid.
What is the SMILES notation for 2-[2-[2-(benzenesulfonyl)-8,8,8-trifluoro-3-oxooctyl]-5-hydroxycyclopent-2-en-1-yl]acetic acid?
The canonical SMILES for 2-[2-[2-(benzenesulfonyl)-8,8,8-trifluoro-3-oxooctyl]-5-hydroxycyclopent-2-en-1-yl]acetic acid is O=C(O)CC1C(CC(C(=O)CCCCC(F)(F)F)S(=O)(=O)c2ccccc2)=CCC1O.
What is the InChIKey of 2-[2-[2-(benzenesulfonyl)-8,8,8-trifluoro-3-oxooctyl]-5-hydroxycyclopent-2-en-1-yl]acetic acid?
The InChIKey is UCFCOLAHVLXRMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25F3O6S/c22-21(23,24)11-5-4-8-18(26)19(31(29,30)15-6-2-1-3-7-15)12-14-9-10-17(25)16(14)13-20(27)28/h1-3,6-7,9,16-17,19,25H,4-5,8,10-13H2,(H,27,28).
What are the key properties of 2-[2-[2-(benzenesulfonyl)-8,8,8-trifluoro-3-oxooctyl]-5-hydroxycyclopent-2-en-1-yl]acetic acid?
2-[2-[2-(benzenesulfonyl)-8,8,8-trifluoro-3-oxooctyl]-5-hydroxycyclopent-2-en-1-yl]acetic acid has a molecular weight of 462.49 g/mol, XLogP of 3.69, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-(benzenesulfonyl)-8,8,8-trifluoro-3-oxooctyl]-5-hydroxycyclopent-2-en-1-yl]acetic acid is sourced from PubChem (CID 19836110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).