5-(1-carboxyethylsulfonyl)pentanoic acid

C8H14O6S — CID 82182686

IUPAC5-(1-carboxyethylsulfonyl)pentanoic acid
SMILESCC(C(=O)O)S(=O)(=O)CCCCC(=O)O
InChIInChI=1S/C8H14O6S/c1-6(8(11)12)15(13,14)5-3-2-4-7(9)10/h6H,2-5H2,1H3,(H,9,10)(H,11,12)
InChIKeyZSBQEDMDUBUCDA-UHFFFAOYSA-N
MW238.26 g/mol
LogP0.13
Rot. Bonds7

About 5-(1-carboxyethylsulfonyl)pentanoic acid

5-(1-carboxyethylsulfonyl)pentanoic acid (PubChem CID 82182686) has the molecular formula C8H14O6S and a molecular weight of 238.26 g/mol. Its IUPAC name is 5-(1-carboxyethylsulfonyl)pentanoic acid.

Molecular Properties

Compound Name5-(1-carboxyethylsulfonyl)pentanoic acid
PubChem CID82182686
Molecular FormulaC8H14O6S
Molecular Weight238.26 g/mol
Exact Mass238.05
IUPAC Name5-(1-carboxyethylsulfonyl)pentanoic acid
SMILESCC(C(=O)O)S(=O)(=O)CCCCC(=O)O
InChIInChI=1S/C8H14O6S/c1-6(8(11)12)15(13,14)5-3-2-4-7(9)10/h6H,2-5H2,1H3,(H,9,10)(H,11,12)
InChIKeyZSBQEDMDUBUCDA-UHFFFAOYSA-N
XLogP0.13
TPSA108.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
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

2-(4-aminobutylsulfonyl)propanoic acid
CID 82180315
2-octadecylsulfonylpropanoic acid
CID 22623737
6-(3-methylbutan-2-ylsulfonyl)hexanoic acid
CID 107746651
2-(4,4,4-trifluorobutylsulfonyl)propanoic acid
CID 90810878
2-[2-(dimethylamino)ethylsulfonyl]propanoic acid
CID 24706104
ethane-1,1-diol;hexanedioic acid
CID 160553867
5-(methylsulfonimidoyl)pentanoic acid
CID 175002689
7-chloro-7-pentylsulfonylheptanoic acid
CID 13406109
5-(2-carboxyethylsulfonyl)pentanoic acid
CID 117098076
5-(2-oxo-2-propan-2-yloxyethyl)sulfonylpentanoic acid
CID 117098069
6-octylsulfonylhexanoic acid
CID 101384245
5-nonylsulfonylpentanoic acid
CID 82182716

Frequently Asked Questions

What is the IUPAC name of 5-(1-carboxyethylsulfonyl)pentanoic acid?
The IUPAC name of 5-(1-carboxyethylsulfonyl)pentanoic acid (CID 82182686) is 5-(1-carboxyethylsulfonyl)pentanoic acid.
What is the SMILES notation for 5-(1-carboxyethylsulfonyl)pentanoic acid?
The canonical SMILES for 5-(1-carboxyethylsulfonyl)pentanoic acid is CC(C(=O)O)S(=O)(=O)CCCCC(=O)O.
What is the InChIKey of 5-(1-carboxyethylsulfonyl)pentanoic acid?
The InChIKey is ZSBQEDMDUBUCDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14O6S/c1-6(8(11)12)15(13,14)5-3-2-4-7(9)10/h6H,2-5H2,1H3,(H,9,10)(H,11,12).
What are the key properties of 5-(1-carboxyethylsulfonyl)pentanoic acid?
5-(1-carboxyethylsulfonyl)pentanoic acid has a molecular weight of 238.26 g/mol, XLogP of 0.13, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1-carboxyethylsulfonyl)pentanoic acid is sourced from PubChem (CID 82182686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).