8-nonylsulfinyloctanoic acid

C17H34O3S — CID 14034876

IUPAC8-nonylsulfinyloctanoic acid
SMILESCCCCCCCCCS(=O)CCCCCCCC(=O)O
InChIInChI=1S/C17H34O3S/c1-2-3-4-5-6-9-12-15-21(20)16-13-10-7-8-11-14-17(18)19/h2-16H2,1H3,(H,18,19)
InChIKeyDRADQNWZVRVWSM-UHFFFAOYSA-N
MW318.52 g/mol
LogP4.91
Rot. Bonds16

About 8-nonylsulfinyloctanoic acid

8-nonylsulfinyloctanoic acid (PubChem CID 14034876) has the molecular formula C17H34O3S and a molecular weight of 318.52 g/mol. Its IUPAC name is 8-nonylsulfinyloctanoic acid.

Molecular Properties

Compound Name8-nonylsulfinyloctanoic acid
PubChem CID14034876
Molecular FormulaC17H34O3S
Molecular Weight318.52 g/mol
Exact Mass318.22
IUPAC Name8-nonylsulfinyloctanoic acid
SMILESCCCCCCCCCS(=O)CCCCCCCC(=O)O
InChIInChI=1S/C17H34O3S/c1-2-3-4-5-6-9-12-15-21(20)16-13-10-7-8-11-14-17(18)19/h2-16H2,1H3,(H,18,19)
InChIKeyDRADQNWZVRVWSM-UHFFFAOYSA-N
XLogP4.91
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds16
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.52
LogP ≤ 54.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 8-nonylsulfinyloctanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 8-nonylsulfinyloctanoic acid?
The IUPAC name of 8-nonylsulfinyloctanoic acid (CID 14034876) is 8-nonylsulfinyloctanoic acid.
What is the SMILES notation for 8-nonylsulfinyloctanoic acid?
The canonical SMILES for 8-nonylsulfinyloctanoic acid is CCCCCCCCCS(=O)CCCCCCCC(=O)O.
What is the InChIKey of 8-nonylsulfinyloctanoic acid?
The InChIKey is DRADQNWZVRVWSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H34O3S/c1-2-3-4-5-6-9-12-15-21(20)16-13-10-7-8-11-14-17(18)19/h2-16H2,1H3,(H,18,19).
What are the key properties of 8-nonylsulfinyloctanoic acid?
8-nonylsulfinyloctanoic acid has a molecular weight of 318.52 g/mol, XLogP of 4.91, 16 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 8-nonylsulfinyloctanoic acid is sourced from PubChem (CID 14034876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).