5-(2-carboxypropan-2-ylsulfonyl)pentanoic acid

C9H16O6S — CID 82182721

IUPAC5-(2-carboxypropan-2-ylsulfonyl)pentanoic acid
SMILESCC(C)(C(=O)O)S(=O)(=O)CCCCC(=O)O
InChIInChI=1S/C9H16O6S/c1-9(2,8(12)13)16(14,15)6-4-3-5-7(10)11/h3-6H2,1-2H3,(H,10,11)(H,12,13)
InChIKeyOHXKLXSDZXZAAL-UHFFFAOYSA-N
MW252.29 g/mol
LogP0.52
Rot. Bonds7

About 5-(2-carboxypropan-2-ylsulfonyl)pentanoic acid

5-(2-carboxypropan-2-ylsulfonyl)pentanoic acid (PubChem CID 82182721) has the molecular formula C9H16O6S and a molecular weight of 252.29 g/mol. Its IUPAC name is 5-(2-carboxypropan-2-ylsulfonyl)pentanoic acid.

Molecular Properties

Compound Name5-(2-carboxypropan-2-ylsulfonyl)pentanoic acid
PubChem CID82182721
Molecular FormulaC9H16O6S
Molecular Weight252.29 g/mol
Exact Mass252.07
IUPAC Name5-(2-carboxypropan-2-ylsulfonyl)pentanoic acid
SMILESCC(C)(C(=O)O)S(=O)(=O)CCCCC(=O)O
InChIInChI=1S/C9H16O6S/c1-9(2,8(12)13)16(14,15)6-4-3-5-7(10)11/h3-6H2,1-2H3,(H,10,11)(H,12,13)
InChIKeyOHXKLXSDZXZAAL-UHFFFAOYSA-N
XLogP0.52
TPSA108.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.29
LogP ≤ 50.52
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-(2-carboxyethylsulfonyl)-2-methylpropanoic acid
CID 82180555
2-methyl-2-(3-methylbutylsulfonyl)propanoic acid
CID 59253211
5-(methylsulfonimidoyl)pentanoic acid
CID 175002689
2-methyl-2-(2-propylsulfonylethylsulfonyl)propanoic acid
CID 106725039
5-(2-carboxyethylsulfonyl)pentanoic acid
CID 117098076
5-nonylsulfonylpentanoic acid
CID 82182716
6-octylsulfonylhexanoic acid
CID 101384245
chloromethane;pentanedioic acid
CID 159659659
methanol;tridecanedioic acid
CID 175511493
hexanedioic acid;propan-2-one
CID 158520683
5-(1-carboxyethylsulfonyl)pentanoic acid
CID 82182686
5-(fluoromethylsulfonyl)pentanoic acid
CID 84720987

Frequently Asked Questions

What is the IUPAC name of 5-(2-carboxypropan-2-ylsulfonyl)pentanoic acid?
The IUPAC name of 5-(2-carboxypropan-2-ylsulfonyl)pentanoic acid (CID 82182721) is 5-(2-carboxypropan-2-ylsulfonyl)pentanoic acid.
What is the SMILES notation for 5-(2-carboxypropan-2-ylsulfonyl)pentanoic acid?
The canonical SMILES for 5-(2-carboxypropan-2-ylsulfonyl)pentanoic acid is CC(C)(C(=O)O)S(=O)(=O)CCCCC(=O)O.
What is the InChIKey of 5-(2-carboxypropan-2-ylsulfonyl)pentanoic acid?
The InChIKey is OHXKLXSDZXZAAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16O6S/c1-9(2,8(12)13)16(14,15)6-4-3-5-7(10)11/h3-6H2,1-2H3,(H,10,11)(H,12,13).
What are the key properties of 5-(2-carboxypropan-2-ylsulfonyl)pentanoic acid?
5-(2-carboxypropan-2-ylsulfonyl)pentanoic acid has a molecular weight of 252.29 g/mol, XLogP of 0.52, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-carboxypropan-2-ylsulfonyl)pentanoic acid is sourced from PubChem (CID 82182721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).