CID 172839515

C12H26Na2O6S4 — CID 172839515

IUPAC—
SMILESO=S(=O)(O)CCCCCCSSCCCCCCS(=O)(=O)O.[Na].[Na]
InChIInChI=1S/C12H26O6S4.2Na/c13-21(14,15)11-7-3-1-5-9-19-20-10-6-2-4-8-12-22(16,17)18;;/h1-12H2,(H,13,14,15)(H,16,17,18);;
InChIKeyWPJHXCYTIXVQOY-UHFFFAOYSA-N
MW440.58 g/mol
LogP2.50
Rot. Bonds15

About CID 172839515

CID 172839515 (PubChem CID 172839515) has the molecular formula C12H26Na2O6S4 and a molecular weight of 440.58 g/mol.

Molecular Properties

Compound NameCID 172839515
PubChem CID172839515
Molecular FormulaC12H26Na2O6S4
Molecular Weight440.58 g/mol
Exact Mass440.04
IUPAC Name—
SMILESO=S(=O)(O)CCCCCCSSCCCCCCS(=O)(=O)O.[Na].[Na]
InChIInChI=1S/C12H26O6S4.2Na/c13-21(14,15)11-7-3-1-5-9-19-20-10-6-2-4-8-12-22(16,17)18;;/h1-12H2,(H,13,14,15)(H,16,17,18);;
InChIKeyWPJHXCYTIXVQOY-UHFFFAOYSA-N
XLogP2.50
TPSA108.74 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.58
LogP ≤ 52.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

octane-1,8-disulfonic acid
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3-(3-methylsulfonylpropyldisulfanyl)propane-1-sulfonic acid
CID 59327826
sodium;hydride;octadecane-1,18-disulfonic acid
CID 174554044
sodium;decane-1,10-disulfonic acid;hydride
CID 173097800
strontium;hexane-1,6-disulfonic acid;hydride
CID 173065455
CID 87263567
CID 87263567
butane-1,4-disulfonic acid;ethene
CID 173210763
16-hydroxyhexadecane-1-sulfonic acid
CID 19978840
18-hydroxyoctadecane-1-sulfonic acid
CID 22372907
dimethylcarbamodithioic acid;3-(3-sulfopropyldisulfanyl)propane-1-sulfonic acid
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decane-1-sulfonic acid
CID 157391186

Frequently Asked Questions

What is the IUPAC name of CID 172839515?
The IUPAC name of CID 172839515 (CID 172839515) is not available.
What is the SMILES notation for CID 172839515?
The canonical SMILES for CID 172839515 is O=S(=O)(O)CCCCCCSSCCCCCCS(=O)(=O)O.[Na].[Na].
What is the InChIKey of CID 172839515?
The InChIKey is WPJHXCYTIXVQOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H26O6S4.2Na/c13-21(14,15)11-7-3-1-5-9-19-20-10-6-2-4-8-12-22(16,17)18;;/h1-12H2,(H,13,14,15)(H,16,17,18);;.
What are the key properties of CID 172839515?
CID 172839515 has a molecular weight of 440.58 g/mol, XLogP of 2.50, 15 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 172839515 is sourced from PubChem (CID 172839515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).