5-nonylsulfonylpentanoic acid

C14H28O4S — CID 82182716

IUPAC5-nonylsulfonylpentanoic acid
SMILESCCCCCCCCCS(=O)(=O)CCCCC(=O)O
InChIInChI=1S/C14H28O4S/c1-2-3-4-5-6-7-9-12-19(17,18)13-10-8-11-14(15)16/h2-13H2,1H3,(H,15,16)
InChIKeyHINGGYJWOAMHNX-UHFFFAOYSA-N
MW292.44 g/mol
LogP3.41
Rot. Bonds13

About 5-nonylsulfonylpentanoic acid

5-nonylsulfonylpentanoic acid (PubChem CID 82182716) has the molecular formula C14H28O4S and a molecular weight of 292.44 g/mol. Its IUPAC name is 5-nonylsulfonylpentanoic acid.

Molecular Properties

Compound Name5-nonylsulfonylpentanoic acid
PubChem CID82182716
Molecular FormulaC14H28O4S
Molecular Weight292.44 g/mol
Exact Mass292.17
IUPAC Name5-nonylsulfonylpentanoic acid
SMILESCCCCCCCCCS(=O)(=O)CCCCC(=O)O
InChIInChI=1S/C14H28O4S/c1-2-3-4-5-6-7-9-12-19(17,18)13-10-8-11-14(15)16/h2-13H2,1H3,(H,15,16)
InChIKeyHINGGYJWOAMHNX-UHFFFAOYSA-N
XLogP3.41
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.44
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

6-octylsulfonylhexanoic acid
CID 101384245
3-hexacosylsulfonylpropanoic acid
CID 174440164
3-dodecylsulfonylpropanoic acid;hydrochloride
CID 88774456
bis(decanoic acid);bis(octanoic acid)
CID 160578094
decanoic acid;bis(nonanoic acid)
CID 159376136
henicosane;tricosanoic acid
CID 175935357
decanoic acid;tetradecanoic acid
CID 87611521
henicosane;tetracontanoic acid
CID 175935348
decanoic acid;dodecanoic acid;hexadecanoic acid;octanoic acid;tetradecanoic acid
CID 159524024
decanoic acid;bis(dodecanoic acid)
CID 88765096
bis(hexanedioic acid);bis(tridecane)
CID 173306988
decanedioic acid;nonane
CID 25154161

Frequently Asked Questions

What is the IUPAC name of 5-nonylsulfonylpentanoic acid?
The IUPAC name of 5-nonylsulfonylpentanoic acid (CID 82182716) is 5-nonylsulfonylpentanoic acid.
What is the SMILES notation for 5-nonylsulfonylpentanoic acid?
The canonical SMILES for 5-nonylsulfonylpentanoic acid is CCCCCCCCCS(=O)(=O)CCCCC(=O)O.
What is the InChIKey of 5-nonylsulfonylpentanoic acid?
The InChIKey is HINGGYJWOAMHNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H28O4S/c1-2-3-4-5-6-7-9-12-19(17,18)13-10-8-11-14(15)16/h2-13H2,1H3,(H,15,16).
What are the key properties of 5-nonylsulfonylpentanoic acid?
5-nonylsulfonylpentanoic acid has a molecular weight of 292.44 g/mol, XLogP of 3.41, 13 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-nonylsulfonylpentanoic acid is sourced from PubChem (CID 82182716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).