5-(2-carboxyethylsulfonyl)pentanoic acid

C8H14O6S — CID 117098076

IUPAC5-(2-carboxyethylsulfonyl)pentanoic acid
SMILESO=C(O)CCCCS(=O)(=O)CCC(=O)O
InChIInChI=1S/C8H14O6S/c9-7(10)3-1-2-5-15(13,14)6-4-8(11)12/h1-6H2,(H,9,10)(H,11,12)
InChIKeyJYBCALSMVJTUNZ-UHFFFAOYSA-N
MW238.26 g/mol
LogP0.13
Rot. Bonds8

About 5-(2-carboxyethylsulfonyl)pentanoic acid

5-(2-carboxyethylsulfonyl)pentanoic acid (PubChem CID 117098076) has the molecular formula C8H14O6S and a molecular weight of 238.26 g/mol. Its IUPAC name is 5-(2-carboxyethylsulfonyl)pentanoic acid.

Molecular Properties

Compound Name5-(2-carboxyethylsulfonyl)pentanoic acid
PubChem CID117098076
Molecular FormulaC8H14O6S
Molecular Weight238.26 g/mol
Exact Mass238.05
IUPAC Name5-(2-carboxyethylsulfonyl)pentanoic acid
SMILESO=C(O)CCCCS(=O)(=O)CCC(=O)O
InChIInChI=1S/C8H14O6S/c9-7(10)3-1-2-5-15(13,14)6-4-8(11)12/h1-6H2,(H,9,10)(H,11,12)
InChIKeyJYBCALSMVJTUNZ-UHFFFAOYSA-N
XLogP0.13
TPSA108.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.26
LogP ≤ 50.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

5-(2-fluoroethylsulfonyl)pentanoic acid
CID 117098088
3-hexacosylsulfonylpropanoic acid
CID 174440164
6-octylsulfonylhexanoic acid
CID 101384245
5-nonylsulfonylpentanoic acid
CID 82182716
5-(fluoromethylsulfonyl)pentanoic acid
CID 84720987
3-dodecylsulfonylpropanoic acid;hydrochloride
CID 88774456
3-(3-methylsulfonylpropylsulfonyl)propanoic acid
CID 63191877
6-(3-cyanopropylsulfonyl)hexanoic acid
CID 117097998
5-(2-methylprop-2-enylsulfonyl)pentanoic acid
CID 82182707
3-(4-phenoxybutylsulfonyl)propanoic acid
CID 82180539
5-(methylsulfonimidoyl)pentanoic acid
CID 175002689
3-[3-(dimethylamino)-3-oxopropyl]sulfonylpropanoic acid
CID 60961463

Frequently Asked Questions

What is the IUPAC name of 5-(2-carboxyethylsulfonyl)pentanoic acid?
The IUPAC name of 5-(2-carboxyethylsulfonyl)pentanoic acid (CID 117098076) is 5-(2-carboxyethylsulfonyl)pentanoic acid.
What is the SMILES notation for 5-(2-carboxyethylsulfonyl)pentanoic acid?
The canonical SMILES for 5-(2-carboxyethylsulfonyl)pentanoic acid is O=C(O)CCCCS(=O)(=O)CCC(=O)O.
What is the InChIKey of 5-(2-carboxyethylsulfonyl)pentanoic acid?
The InChIKey is JYBCALSMVJTUNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14O6S/c9-7(10)3-1-2-5-15(13,14)6-4-8(11)12/h1-6H2,(H,9,10)(H,11,12).
What are the key properties of 5-(2-carboxyethylsulfonyl)pentanoic acid?
5-(2-carboxyethylsulfonyl)pentanoic acid has a molecular weight of 238.26 g/mol, XLogP of 0.13, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-carboxyethylsulfonyl)pentanoic acid is sourced from PubChem (CID 117098076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).