tridecane-6,8-disulfinic acid

C13H28O4S2 — CID 57035995

IUPACtridecane-6,8-disulfinic acid
SMILESCCCCCC(CC(CCCCC)S(=O)O)S(=O)O
InChIInChI=1S/C13H28O4S2/c1-3-5-7-9-12(18(14)15)11-13(19(16)17)10-8-6-4-2/h12-13H,3-11H2,1-2H3,(H,14,15)(H,16,17)
InChIKeyOGELYCZROCPCEF-UHFFFAOYSA-N
MW312.50 g/mol
LogP3.72
Rot. Bonds12

About tridecane-6,8-disulfinic acid

tridecane-6,8-disulfinic acid (PubChem CID 57035995) has the molecular formula C13H28O4S2 and a molecular weight of 312.50 g/mol. Its IUPAC name is tridecane-6,8-disulfinic acid.

Molecular Properties

Compound Nametridecane-6,8-disulfinic acid
PubChem CID57035995
Molecular FormulaC13H28O4S2
Molecular Weight312.50 g/mol
Exact Mass312.14
IUPAC Nametridecane-6,8-disulfinic acid
SMILESCCCCCC(CC(CCCCC)S(=O)O)S(=O)O
InChIInChI=1S/C13H28O4S2/c1-3-5-7-9-12(18(14)15)11-13(19(16)17)10-8-6-4-2/h12-13H,3-11H2,1-2H3,(H,14,15)(H,16,17)
InChIKeyOGELYCZROCPCEF-UHFFFAOYSA-N
XLogP3.72
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.50
LogP ≤ 53.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

decane-4-sulfinic acid
CID 57421684
1-hydroperoxyheptadecane-9-sulfinic acid
CID 129212318
3-methylsulfinyloctane
CID 90756685
2-icosan-3-ylsulfinylbutan-1-ol
CID 23338529
2-hexadecan-5-ylsulfinylethanol
CID 23338530
methyl tridecane-6-sulfinate
CID 134426825
1-azidododecane-1-sulfinic acid
CID 174505373
heptan-2-yl hydrogen sulfite
CID 87282847
1-sulfanylidene-1-(2-sulfinotridecanethioyldisulfanyl)tridecane-2-sulfinic acid
CID 174726080
octan-2-yl hydrogen sulfite
CID 57307122
2-(sulfinoamino)decane
CID 57421744
2-hydroxy-4-methylundecanoic acid
CID 87684052

Frequently Asked Questions

What is the IUPAC name of tridecane-6,8-disulfinic acid?
The IUPAC name of tridecane-6,8-disulfinic acid (CID 57035995) is tridecane-6,8-disulfinic acid.
What is the SMILES notation for tridecane-6,8-disulfinic acid?
The canonical SMILES for tridecane-6,8-disulfinic acid is CCCCCC(CC(CCCCC)S(=O)O)S(=O)O.
What is the InChIKey of tridecane-6,8-disulfinic acid?
The InChIKey is OGELYCZROCPCEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H28O4S2/c1-3-5-7-9-12(18(14)15)11-13(19(16)17)10-8-6-4-2/h12-13H,3-11H2,1-2H3,(H,14,15)(H,16,17).
What are the key properties of tridecane-6,8-disulfinic acid?
tridecane-6,8-disulfinic acid has a molecular weight of 312.50 g/mol, XLogP of 3.72, 12 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tridecane-6,8-disulfinic acid is sourced from PubChem (CID 57035995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).