4-[1-(6-hexyl-3-oxo-1,2-dihydroinden-5-yl)prop-2-enylsulfonyl]butanoic acid

C22H30O5S — CID 174501383

IUPAC4-[1-(6-hexyl-3-oxo-1,2-dihydroinden-5-yl)prop-2-enylsulfonyl]butanoic acid
SMILESC=CC(c1cc2c(cc1CCCCCC)CCC2=O)S(=O)(=O)CCCC(=O)O
InChIInChI=1S/C22H30O5S/c1-3-5-6-7-9-16-14-17-11-12-20(23)18(17)15-19(16)21(4-2)28(26,27)13-8-10-22(24)25/h4,14-15,21H,2-3,5-13H2,1H3,(H,24,25)
InChIKeyXHSFHDWPMKGGJB-UHFFFAOYSA-N
MW406.54 g/mol
LogP4.45
Rot. Bonds12

About 4-[1-(6-hexyl-3-oxo-1,2-dihydroinden-5-yl)prop-2-enylsulfonyl]butanoic acid

4-[1-(6-hexyl-3-oxo-1,2-dihydroinden-5-yl)prop-2-enylsulfonyl]butanoic acid (PubChem CID 174501383) has the molecular formula C22H30O5S and a molecular weight of 406.54 g/mol. Its IUPAC name is 4-[1-(6-hexyl-3-oxo-1,2-dihydroinden-5-yl)prop-2-enylsulfonyl]butanoic acid.

Molecular Properties

Compound Name4-[1-(6-hexyl-3-oxo-1,2-dihydroinden-5-yl)prop-2-enylsulfonyl]butanoic acid
PubChem CID174501383
Molecular FormulaC22H30O5S
Molecular Weight406.54 g/mol
Exact Mass406.18
IUPAC Name4-[1-(6-hexyl-3-oxo-1,2-dihydroinden-5-yl)prop-2-enylsulfonyl]butanoic acid
SMILESC=CC(c1cc2c(cc1CCCCCC)CCC2=O)S(=O)(=O)CCCC(=O)O
InChIInChI=1S/C22H30O5S/c1-3-5-6-7-9-16-14-17-11-12-20(23)18(17)15-19(16)21(4-2)28(26,27)13-8-10-22(24)25/h4,14-15,21H,2-3,5-13H2,1H3,(H,24,25)
InChIKeyXHSFHDWPMKGGJB-UHFFFAOYSA-N
XLogP4.45
TPSA88.51 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.54
LogP ≤ 54.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 4-[1-(6-hexyl-3-oxo-1,2-dihydroinden-5-yl)prop-2-enylsulfonyl]butanoic acid?
The IUPAC name of 4-[1-(6-hexyl-3-oxo-1,2-dihydroinden-5-yl)prop-2-enylsulfonyl]butanoic acid (CID 174501383) is 4-[1-(6-hexyl-3-oxo-1,2-dihydroinden-5-yl)prop-2-enylsulfonyl]butanoic acid.
What is the SMILES notation for 4-[1-(6-hexyl-3-oxo-1,2-dihydroinden-5-yl)prop-2-enylsulfonyl]butanoic acid?
The canonical SMILES for 4-[1-(6-hexyl-3-oxo-1,2-dihydroinden-5-yl)prop-2-enylsulfonyl]butanoic acid is C=CC(c1cc2c(cc1CCCCCC)CCC2=O)S(=O)(=O)CCCC(=O)O.
What is the InChIKey of 4-[1-(6-hexyl-3-oxo-1,2-dihydroinden-5-yl)prop-2-enylsulfonyl]butanoic acid?
The InChIKey is XHSFHDWPMKGGJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30O5S/c1-3-5-6-7-9-16-14-17-11-12-20(23)18(17)15-19(16)21(4-2)28(26,27)13-8-10-22(24)25/h4,14-15,21H,2-3,5-13H2,1H3,(H,24,25).
What are the key properties of 4-[1-(6-hexyl-3-oxo-1,2-dihydroinden-5-yl)prop-2-enylsulfonyl]butanoic acid?
4-[1-(6-hexyl-3-oxo-1,2-dihydroinden-5-yl)prop-2-enylsulfonyl]butanoic acid has a molecular weight of 406.54 g/mol, XLogP of 4.45, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(6-hexyl-3-oxo-1,2-dihydroinden-5-yl)prop-2-enylsulfonyl]butanoic acid is sourced from PubChem (CID 174501383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).